Closed msevestre closed 7 years ago
This is the snapshot structure, encompassing alternatives, processes etc..
{ "Name": "Test", "IsSmallMolecule": true, "PlasmaProteinBindingPartner": "Glycoprotein", "Lipophilicity": [ { "Name": "Lipo", "IsDefault": true, "Parameters": [ { "Name": "Lipophilicity", "Value": 1.0, "Unit": "Log Units" } ] }, { "Name": "lipo2", "IsDefault": false, "Parameters": [ { "Name": "Lipophilicity", "Value": 2.0, "Unit": "Log Units" } ] } ], "FractionUnbound": [ { "Name": "Fu1", "IsDefault": false, "Species": "Monkey", "Parameters": [ { "Name": "Fraction unbound (plasma, reference value)", "Value": 0.3 } ] }, { "Name": "Fu2", "IsDefault": true, "Species": "Dog", "Parameters": [ { "Name": "Fraction unbound (plasma, reference value)", "Value": 0.4 } ] } ], "Solubility": [ { "Name": "Sol1", "IsDefault": true, "Parameters": [ { "Name": "Solubility at reference pH", "Value": 8.0, "Unit": "mg/l" }, { "Name": "Reference pH", "Value": 9.0 }, { "Name": "Solubility gain per charge", "Value": 10.0 } ] } ], "IntestinalPermeability": [ { "Name": "IntestinalPerm1", "IsDefault": false, "Parameters": [ { "Name": "Specific intestinal permeability (transcellular)", "Value": 1.0, "Unit": "cm/s" } ] } ], "Permeability": [ { "Name": "Spec Int 1", "IsDefault": false, "Parameters": [ { "Name": "Permeability", "Value": 1.0, "Unit": "cm/s" } ] } ], "PkaTypes": [ { "Type": "Base", "Pka": 6.0 }, { "Type": "Acid", "Pka": 7.0 } ], "Processes": [ { "InternalName": "MetabolizationIntrinsic_FirstOrder", "DataSource": "Lab", "Species": "Human", "Molecule": "CYP3A4", "Metabolite": "", "Parameters": [ { "Name": "Volume (liver)", "Value": 1.0, "Unit": "l" }, { "Name": "Fraction intracellular (liver)", "Value": 0.2 }, { "Name": "Intrinsic clearance", "Value": 3.0, "Unit": "l/min" }, { "Name": "Specific clearance", "Value": 5.0, "Unit": "1/min" } ] }, { "InternalName": "MetabolizationIntrinsic_FirstOrder", "DataSource": "Lab2", "Species": "Human", "Molecule": "CYP3A4", "Parameters": [ { "Name": "Volume (liver)", "Value": 1.0, "Unit": "l" }, { "Name": "Fraction intracellular (liver)", "Value": 0.2 }, { "Name": "Intrinsic clearance", "Value": 3.0, "Unit": "l/min" } ] }, { "InternalName": "CompetitiveInhibition", "DataSource": "Lab3", "Molecule": "CYP3A4", "Parameters": [ { "Name": "Ki", "Value": 22.0, "Unit": "µmol/l" } ] } ], "CalculationMethods": [ "Cellular partition coefficient method - Rodgers and Rowland", "Cellular permeability - Charge dependent Schmitt" ], "Parameters": [ { "Name": "Molecular weight", "Value": 555.0, "Unit": "g/mol" } ] }
/cc @Yuri05
This is the snapshot structure, encompassing alternatives, processes etc..