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Itraconazole-Sildenafil-DDI.json
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Itraconazole-Sildenafil-DDI.json
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{
"Version": 79,
"ExpressionProfiles": [
{
"Type": "Enzyme",
"Species": "Human",
"Molecule": "CYP3A4",
"Category": "European (P-gp modified, CYP3A4 36 h)",
"Parameters": [
{
"Path": "CYP3A4|Reference concentration",
"Value": 4.32,
"Unit": "µmol/l"
},
{
"Path": "CYP3A4|t1/2 (intestine)",
"Value": 23.0,
"Unit": "h"
},
{
"Path": "CYP3A4|t1/2 (liver)",
"Value": 36.0,
"Unit": "h",
"ValueOrigin": {
"Source": "Unknown"
}
},
{
"Path": "Organism|Brain|Intracellular|CYP3A4|Relative expression",
"Value": 0.0041682898325
},
{
"Path": "Organism|Gonads|Intracellular|CYP3A4|Relative expression",
"Value": 0.00078691079081
},
{
"Path": "Organism|Kidney|Intracellular|CYP3A4|Relative expression",
"Value": 0.0053603428126
},
{
"Path": "Organism|Liver|Pericentral|Intracellular|CYP3A4|Relative expression",
"Value": 1.0
},
{
"Path": "Organism|Liver|Periportal|Intracellular|CYP3A4|Relative expression",
"Value": 1.0
},
{
"Path": "Organism|Lung|Intracellular|CYP3A4|Relative expression",
"Value": 0.00042695753798
},
{
"Path": "Organism|SmallIntestine|Intracellular|CYP3A4|Relative expression",
"Value": 0.0727697702
},
{
"Path": "Organism|SmallIntestine|Mucosa|Duodenum|Intracellular|CYP3A4|Relative expression",
"Value": 0.0727697702
},
{
"Path": "Organism|SmallIntestine|Mucosa|LowerIleum|Intracellular|CYP3A4|Relative expression",
"Value": 0.0727697702
},
{
"Path": "Organism|SmallIntestine|Mucosa|LowerJejunum|Intracellular|CYP3A4|Relative expression",
"Value": 0.0727697702
},
{
"Path": "Organism|SmallIntestine|Mucosa|UpperIleum|Intracellular|CYP3A4|Relative expression",
"Value": 0.0727697702
},
{
"Path": "Organism|SmallIntestine|Mucosa|UpperJejunum|Intracellular|CYP3A4|Relative expression",
"Value": 0.0727697702
}
],
"Localization": "Intracellular, BloodCellsIntracellular, VascEndosome",
"Ontogeny": {
"Name": "CYP3A4"
}
},
{
"Type": "Enzyme",
"Species": "Human",
"Molecule": "AADAC",
"Category": "European (P-gp modified, CYP3A4 36 h)",
"Parameters": [
{
"Path": "AADAC|Reference concentration",
"Value": 1.0,
"Unit": "µmol/l"
},
{
"Path": "AADAC|Relative expression in blood cells",
"Value": 3.9102564103E-05
},
{
"Path": "AADAC|Relative expression in plasma",
"Value": 3.9102564103E-05
},
{
"Path": "AADAC|t1/2 (intestine)",
"Value": 23.0,
"Unit": "h"
},
{
"Path": "AADAC|t1/2 (liver)",
"Value": 36.0,
"Unit": "h"
},
{
"Path": "Organism|Bone|Intracellular|AADAC|Relative expression",
"Value": 4.8717948718E-05
},
{
"Path": "Organism|Brain|Intracellular|AADAC|Relative expression",
"Value": 3.9743589744E-05
},
{
"Path": "Organism|Gonads|Intracellular|AADAC|Relative expression",
"Value": 0.0011923076923
},
{
"Path": "Organism|Heart|Intracellular|AADAC|Relative expression",
"Value": 0.0026602564103
},
{
"Path": "Organism|Kidney|Intracellular|AADAC|Relative expression",
"Value": 5.7051282051E-05
},
{
"Path": "Organism|LargeIntestine|Intracellular|AADAC|Relative expression",
"Value": 0.00010384615385
},
{
"Path": "Organism|LargeIntestine|Mucosa|ColonAscendens|Intracellular|AADAC|Relative expression",
"Value": 0.00010384615385
},
{
"Path": "Organism|LargeIntestine|Mucosa|ColonDescendens|Intracellular|AADAC|Relative expression",
"Value": 0.00010384615385
},
{
"Path": "Organism|LargeIntestine|Mucosa|ColonSigmoid|Intracellular|AADAC|Relative expression",
"Value": 0.00010384615385
},
{
"Path": "Organism|LargeIntestine|Mucosa|ColonTransversum|Intracellular|AADAC|Relative expression",
"Value": 0.00010384615385
},
{
"Path": "Organism|Liver|Pericentral|Intracellular|AADAC|Relative expression",
"Value": 1.0
},
{
"Path": "Organism|Liver|Periportal|Intracellular|AADAC|Relative expression",
"Value": 1.0
},
{
"Path": "Organism|Lung|Intracellular|AADAC|Relative expression",
"Value": 0.0269230769
},
{
"Path": "Organism|Muscle|Intracellular|AADAC|Relative expression",
"Value": 0.00020833333333
},
{
"Path": "Organism|Pancreas|Intracellular|AADAC|Relative expression",
"Value": 0.1474358974
},
{
"Path": "Organism|SmallIntestine|Intracellular|AADAC|Relative expression",
"Value": 0.2544871795
},
{
"Path": "Organism|SmallIntestine|Mucosa|Duodenum|Intracellular|AADAC|Relative expression",
"Value": 0.2544871795
},
{
"Path": "Organism|SmallIntestine|Mucosa|LowerIleum|Intracellular|AADAC|Relative expression",
"Value": 0.2544871795
},
{
"Path": "Organism|SmallIntestine|Mucosa|LowerJejunum|Intracellular|AADAC|Relative expression",
"Value": 0.2544871795
},
{
"Path": "Organism|SmallIntestine|Mucosa|UpperIleum|Intracellular|AADAC|Relative expression",
"Value": 0.2544871795
},
{
"Path": "Organism|SmallIntestine|Mucosa|UpperJejunum|Intracellular|AADAC|Relative expression",
"Value": 0.2544871795
},
{
"Path": "Organism|Spleen|Intracellular|AADAC|Relative expression",
"Value": 0.00037115384615
},
{
"Path": "Organism|Stomach|Intracellular|AADAC|Relative expression",
"Value": 0.0775641026
}
],
"Localization": "Intracellular, BloodCellsIntracellular, VascEndosome"
},
{
"Type": "Transporter",
"Species": "Human",
"Molecule": "P-gp",
"Category": "European (P-gp modified, CYP3A4 36 h)",
"Parameters": [
{
"Path": "Organism|Bone|Intracellular|P-gp|Relative expression",
"Value": 0.0242518189
},
{
"Path": "Organism|Brain|Intracellular|P-gp|Relative expression",
"Value": 0.07608904
},
{
"Path": "Organism|Gonads|Intracellular|P-gp|Relative expression",
"Value": 0.017417973
},
{
"Path": "Organism|Heart|Intracellular|P-gp|Relative expression",
"Value": 0.0419198106
},
{
"Path": "Organism|Kidney|Intracellular|P-gp|Relative expression",
"Value": 0.7092198582
},
{
"Path": "Organism|LargeIntestine|Intracellular|P-gp|Relative expression",
"Value": 0.1108416465
},
{
"Path": "Organism|LargeIntestine|Mucosa|ColonAscendens|Intracellular|P-gp|Relative expression",
"Value": 0.3971631206
},
{
"Path": "Organism|LargeIntestine|Mucosa|ColonDescendens|Intracellular|P-gp|Relative expression",
"Value": 0.3971631206
},
{
"Path": "Organism|LargeIntestine|Mucosa|ColonSigmoid|Intracellular|P-gp|Relative expression",
"Value": 0.3971631206
},
{
"Path": "Organism|LargeIntestine|Mucosa|ColonTransversum|Intracellular|P-gp|Relative expression",
"Value": 0.3971631206
},
{
"Path": "Organism|Liver|Pericentral|Intracellular|P-gp|Relative expression",
"Value": 0.1916810428
},
{
"Path": "Organism|Liver|Periportal|Intracellular|P-gp|Relative expression",
"Value": 0.1916810428
},
{
"Path": "Organism|Lung|Intracellular|P-gp|Relative expression",
"Value": 0.0657549316
},
{
"Path": "Organism|Muscle|Intracellular|P-gp|Relative expression",
"Value": 0.0128342959
},
{
"Path": "Organism|Pancreas|Intracellular|P-gp|Relative expression",
"Value": 0.0142510689
},
{
"Path": "Organism|SmallIntestine|Intracellular|P-gp|Relative expression",
"Value": 0.2808543974
},
{
"Path": "Organism|SmallIntestine|Mucosa|Duodenum|Intracellular|P-gp|Relative expression",
"Value": 1.0
},
{
"Path": "Organism|SmallIntestine|Mucosa|LowerIleum|Intracellular|P-gp|Relative expression",
"Value": 1.0
},
{
"Path": "Organism|SmallIntestine|Mucosa|LowerJejunum|Intracellular|P-gp|Relative expression",
"Value": 1.0
},
{
"Path": "Organism|SmallIntestine|Mucosa|UpperIleum|Intracellular|P-gp|Relative expression",
"Value": 1.0
},
{
"Path": "Organism|SmallIntestine|Mucosa|UpperJejunum|Intracellular|P-gp|Relative expression",
"Value": 1.0
},
{
"Path": "Organism|Spleen|Intracellular|P-gp|Relative expression",
"Value": 0.0742555691
},
{
"Path": "Organism|Stomach|Intracellular|P-gp|Relative expression",
"Value": 0.0260852897
},
{
"Path": "P-gp|Reference concentration",
"Value": 1.41,
"Unit": "µmol/l",
"ValueOrigin": {
"Source": "Unknown"
}
},
{
"Path": "P-gp|t1/2 (intestine)",
"Value": 23.0,
"Unit": "h"
},
{
"Path": "P-gp|t1/2 (liver)",
"Value": 36.0,
"Unit": "h"
}
],
"TransportType": "Efflux",
"Expression": [
{
"Name": "Bone",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Intracellular"
},
{
"Name": "Brain",
"TransportDirection": "EffluxBrainInterstitialToPlasma",
"CompartmentName": "Plasma"
},
{
"Name": "Brain",
"TransportDirection": "EffluxBrainTissueToInterstitial",
"CompartmentName": "Interstitial"
},
{
"Name": "Fat",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Intracellular"
},
{
"Name": "Gonads",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Intracellular"
},
{
"Name": "Heart",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Intracellular"
},
{
"Name": "Kidney",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Interstitial"
},
{
"Name": "Kidney",
"TransportDirection": "ExcretionKidney",
"CompartmentName": "Intracellular"
},
{
"Name": "Stomach",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Intracellular"
},
{
"Name": "SmallIntestine",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Intracellular"
},
{
"Name": "Duodenum",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Interstitial"
},
{
"Name": "Duodenum",
"TransportDirection": "EffluxMucosaIntracellularToLumen",
"CompartmentName": "Intracellular"
},
{
"Name": "UpperJejunum",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Interstitial"
},
{
"Name": "UpperJejunum",
"TransportDirection": "EffluxMucosaIntracellularToLumen",
"CompartmentName": "Intracellular"
},
{
"Name": "LowerJejunum",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Interstitial"
},
{
"Name": "LowerJejunum",
"TransportDirection": "EffluxMucosaIntracellularToLumen",
"CompartmentName": "Intracellular"
},
{
"Name": "UpperIleum",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Interstitial"
},
{
"Name": "UpperIleum",
"TransportDirection": "EffluxMucosaIntracellularToLumen",
"CompartmentName": "Intracellular"
},
{
"Name": "LowerIleum",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Interstitial"
},
{
"Name": "LowerIleum",
"TransportDirection": "EffluxMucosaIntracellularToLumen",
"CompartmentName": "Intracellular"
},
{
"Name": "LargeIntestine",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Intracellular"
},
{
"Name": "Caecum",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Interstitial"
},
{
"Name": "Caecum",
"TransportDirection": "EffluxMucosaIntracellularToLumen",
"CompartmentName": "Intracellular"
},
{
"Name": "ColonAscendens",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Interstitial"
},
{
"Name": "ColonAscendens",
"TransportDirection": "EffluxMucosaIntracellularToLumen",
"CompartmentName": "Intracellular"
},
{
"Name": "ColonTransversum",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Interstitial"
},
{
"Name": "ColonTransversum",
"TransportDirection": "EffluxMucosaIntracellularToLumen",
"CompartmentName": "Intracellular"
},
{
"Name": "ColonDescendens",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Interstitial"
},
{
"Name": "ColonDescendens",
"TransportDirection": "EffluxMucosaIntracellularToLumen",
"CompartmentName": "Intracellular"
},
{
"Name": "ColonSigmoid",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Interstitial"
},
{
"Name": "ColonSigmoid",
"TransportDirection": "EffluxMucosaIntracellularToLumen",
"CompartmentName": "Intracellular"
},
{
"Name": "Rectum",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Interstitial"
},
{
"Name": "Rectum",
"TransportDirection": "EffluxMucosaIntracellularToLumen",
"CompartmentName": "Intracellular"
},
{
"Name": "Periportal",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Interstitial"
},
{
"Name": "Periportal",
"TransportDirection": "ExcretionLiver",
"CompartmentName": "Intracellular"
},
{
"Name": "Pericentral",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Interstitial"
},
{
"Name": "Pericentral",
"TransportDirection": "ExcretionLiver",
"CompartmentName": "Intracellular"
},
{
"Name": "Lung",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Intracellular"
},
{
"Name": "Muscle",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Intracellular"
},
{
"Name": "Pancreas",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Intracellular"
},
{
"Name": "Skin",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Intracellular"
},
{
"Name": "Spleen",
"TransportDirection": "EffluxIntracellularToInterstitial",
"CompartmentName": "Intracellular"
},
{
"Name": "BloodCells",
"TransportDirection": "EffluxBloodCellsToPlasma"
},
{
"Name": "VascularEndothelium",
"TransportDirection": "EffluxInterstitialToPlasma"
}
],
"Ontogeny": {
"Name": "P-gp",
"Table": {
"Name": "TableFormula",
"Percentile": 0.0,
"DistributionMetaData": [
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"Mean": 1E-14,
"Deviation": 1.6,
"Distribution": "LogNormal"
},
{
"Mean": 1.915059E-05,
"Deviation": 1.6,
"Distribution": "LogNormal"
},
{
"Mean": 5.486795E-05,
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"Distribution": "LogNormal"
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{
"Mean": 0.0001571905,
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{
"Mean": 0.0004502473,
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"Distribution": "LogNormal"
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{
"Mean": 0.001288958,
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{
"Mean": 0.00368424,
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"Distribution": "LogNormal"
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{
"Mean": 0.01048397,
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"Distribution": "LogNormal"
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{
"Mean": 0.02946235,
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"Distribution": "LogNormal"
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{
"Mean": 0.0800178,
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"Distribution": "LogNormal"
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{
"Mean": 0.1994918,
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{
"Mean": 0.4165768,
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{
"Mean": 0.6716791,
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"Distribution": "LogNormal"
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{
"Mean": 0.8542612,
"Deviation": 1.6,
"Distribution": "LogNormal"
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{
"Mean": 0.943803,
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"Distribution": "LogNormal"
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{
"Mean": 0.9796414,
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"Distribution": "LogNormal"
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{
"Mean": 0.992799,
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"Distribution": "LogNormal"
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{
"Mean": 0.9974749,
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{
"Mean": 0.9991173,
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"Distribution": "LogNormal"
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{
"Mean": 0.9996917,
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{
"Mean": 0.9998924,
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{
"Mean": 0.9999624,
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{
"Mean": 0.9999869,
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"Distribution": "LogNormal"
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{
"Mean": 1.0,
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"Distribution": "LogNormal"
}
],
"XName": "Postmenstrual age",
"XDimension": "Age in years",
"XUnit": "year(s)",
"YName": "P-gp",
"YDimension": "Fraction",
"UseDerivedValues": false,
"Points": [
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"Y": 1E-14,
"RestartSolver": false
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"X": 0.08333334,
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"X": 0.1666667,
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"X": 0.75,
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"X": 1.0,
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"X": 1.083333,
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"X": 1.25,
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"X": 1.333333,
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{
"X": 1.5,
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{
"X": 1.583333,
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{
"X": 1.666667,
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"X": 1.75,
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"X": 1.833333,
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{
"X": 3.333333,
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]
}
}
},
{
"Type": "Transporter",
"Species": "Human",
"Molecule": "OATP1B1",
"Category": "European (P-gp modified, CYP3A4 36 h)",
"Parameters": [
{
"Path": "OATP1B1|Reference concentration",
"Value": 1.0,
"Unit": "µmol/l"
},
{
"Path": "OATP1B1|t1/2 (intestine)",
"Value": 23.0,
"Unit": "h"
},
{
"Path": "OATP1B1|t1/2 (liver)",
"Value": 36.0,
"Unit": "h"
},
{
"Path": "Organism|Brain|Intracellular|OATP1B1|Relative expression",
"Value": 0.00014166666667
},
{
"Path": "Organism|Gonads|Intracellular|OATP1B1|Relative expression",
"Value": 0.0141666667
},
{
"Path": "Organism|Heart|Intracellular|OATP1B1|Relative expression",
"Value": 0.0008253968254
},
{
"Path": "Organism|Liver|Pericentral|Intracellular|OATP1B1|Relative expression",
"Value": 1.0
},
{
"Path": "Organism|Liver|Periportal|Intracellular|OATP1B1|Relative expression",
"Value": 1.0
},
{
"Path": "Organism|Lung|Intracellular|OATP1B1|Relative expression",
"Value": 4.0079365079E-05
},
{
"Path": "Organism|Muscle|Intracellular|OATP1B1|Relative expression",
"Value": 0.00064682539683
}
],
"TransportType": "Influx",
"Expression": [
{
"Name": "Bone",
"TransportDirection": "InfluxInterstitialToIntracellular",
"CompartmentName": "Intracellular"
},
{
"Name": "Brain",
"TransportDirection": "InfluxBrainPlasmaToInterstitial",
"CompartmentName": "Plasma"
},
{
"Name": "Brain",
"TransportDirection": "InfluxBrainInterstitialToTissue",
"CompartmentName": "Interstitial"
},
{
"Name": "Fat",
"TransportDirection": "InfluxInterstitialToIntracellular",
"CompartmentName": "Intracellular"
},
{
"Name": "Gonads",
"TransportDirection": "InfluxInterstitialToIntracellular",
"CompartmentName": "Intracellular"
},
{
"Name": "Heart",
"TransportDirection": "InfluxInterstitialToIntracellular",
"CompartmentName": "Intracellular"
},
{
"Name": "Kidney",
"TransportDirection": "InfluxInterstitialToIntracellular",
"CompartmentName": "Interstitial"
},
{
"Name": "Kidney",
"TransportDirection": "ExcretionKidney",
"CompartmentName": "Intracellular"
},
{
"Name": "Stomach",
"TransportDirection": "InfluxInterstitialToIntracellular",
"CompartmentName": "Intracellular"
},
{
"Name": "SmallIntestine",
"TransportDirection": "InfluxInterstitialToIntracellular",
"CompartmentName": "Intracellular"
},
{
"Name": "Duodenum",
"TransportDirection": "InfluxInterstitialToIntracellular",
"CompartmentName": "Interstitial"
},
{
"Name": "Duodenum",
"TransportDirection": "InfluxLumenToMucosaIntracellular",
"CompartmentName": "Intracellular"
},
{
"Name": "UpperJejunum",
"TransportDirection": "InfluxInterstitialToIntracellular",
"CompartmentName": "Interstitial"
},
{
"Name": "UpperJejunum",
"TransportDirection": "InfluxLumenToMucosaIntracellular",
"CompartmentName": "Intracellular"
},
{
"Name": "LowerJejunum",
"TransportDirection": "InfluxInterstitialToIntracellular",
"CompartmentName": "Interstitial"
},
{
"Name": "LowerJejunum",
"TransportDirection": "InfluxLumenToMucosaIntracellular",
"CompartmentName": "Intracellular"
},
{
"Name": "UpperIleum",
"TransportDirection": "InfluxInterstitialToIntracellular",
"CompartmentName": "Interstitial"
},
{
"Name": "UpperIleum",
"TransportDirection": "InfluxLumenToMucosaIntracellular",
"CompartmentName": "Intracellular"
},
{
"Name": "LowerIleum",
"TransportDirection": "InfluxInterstitialToIntracellular",
"CompartmentName": "Interstitial"
},
{
"Name": "LowerIleum",
"TransportDirection": "InfluxLumenToMucosaIntracellular",
"CompartmentName": "Intracellular"
},
{
"Name": "LargeIntestine",
"TransportDirection": "InfluxInterstitialToIntracellular",
"CompartmentName": "Intracellular"
},
{
"Name": "Caecum",
"TransportDirection": "InfluxInterstitialToIntracellular",
"CompartmentName": "Interstitial"
},
{
"Name": "Caecum",
"TransportDirection": "InfluxLumenToMucosaIntracellular",
"CompartmentName": "Intracellular"
},
{
"Name": "ColonAscendens",
"TransportDirection": "InfluxInterstitialToIntracellular",
"CompartmentName": "Interstitial"
},
{
"Name": "ColonAscendens",
"TransportDirection": "InfluxLumenToMucosaIntracellular",
"CompartmentName": "Intracellular"
},
{
"Name": "ColonTransversum",
"TransportDirection": "InfluxInterstitialToIntracellular",
"CompartmentName": "Interstitial"
},
{
"Name": "ColonTransversum",
"TransportDirection": "InfluxLumenToMucosaIntracellular",
"CompartmentName": "Intracellular"
},
{
"Name": "ColonDescendens",
"TransportDirection": "InfluxInterstitialToIntracellular",
"CompartmentName": "Interstitial"
},
{
"Name": "ColonDescendens",
"TransportDirection": "InfluxLumenToMucosaIntracellular",
"CompartmentName": "Intracellular"
},
{
"Name": "ColonSigmoid",