Open-Systems-Pharmacology / PK-Sim

PK-Sim® is a comprehensive software tool for whole-body physiologically based pharmacokinetic modeling

Other

103 stars 50 forks source link

Markdown export: Export categorial parameter using their category instead of value #1167

Closed msevestre closed 5 years ago

msevestre commented 5 years ago

@Yuri05 Compound export with categorial parameters

Compound: Midazolam

Parameters

Name	Value	Value Origin	Alternative	Default
Solubility at reference pH	0.049 mg/ml	Publication-FaSSIF (Heikkinen 2012)	Measurement	True
Reference pH	6.5	Publication-FaSSIF (Heikkinen 2012)	Measurement	True
Lipophilicity	3.13 Log Units	Database-Unknown-Drugbank	Measurement	True
Fraction unbound (plasma, reference value)	0.016	Parameter Identification-Parameter Identification	Measurement	True
Specific intestinal permeability (transcellular)	2E-06 dm/min	Parameter Identification-Parameter Identification	Optimization	True
Plasma protein binding partner	Albumin
Cl	1	Unknown
F	1	Unknown
Is small molecule	Yes
Molecular weight	325.77 g/mol

Calculation methods

Name	Value
Partition coefficients	Rodgers and Rowland
Cellular permeabilities	PK-Sim Standard

Processes

Metabolizing Enzyme: CYP3A4-Optimization

Molecule: CYP3A4

Parameters

Name	Value	Value Origin
Enzyme concentration	1 µmol/l
Vmax	0 µmol/l/min
Km	2.73 µmol/l
kcat	13 1/min	Parameter Identification-Parameter Identification

Systemic Process: Glomerular Filtration-GFR

Species: Human

Parameters

Name	Value	Value Origin
GFR fraction	1

Systemic Process: Total Hepatic Clearance-xxx

Species: Human

Parameters

Name	Value	Value Origin
Fraction unbound (experiment)	0.016
Lipophilicity (experiment)	3.13 Log Units
Plasma clearance	2 ml/min/kg

Transport Protein: TRANS-Lab

Species: Human

Molecule: TRANS

Parameters

Name	Value	Value Origin
Vmax (liver tissue)	2 µmol/min/kg tissue
Km	3 µmol/l