Physicochemical and in vitro data used in the PBPK model.

[a] drugbank.ca; http://www.drugbank.ca/drugs/DB00328[b] Caco–2 effective permeability taken from [23].[c] Renal clearance in humans taken from [8].[d] Optimized value of in vitro data taken from [9] (reported values were 9.9 μM for KM and 0.33 pmol/min/pmol CYP for Vmax).[e] Optimized value of in vitro data taken from [11] (reported values were 17.7 μM for KM and 229.4 pmol/min/mg protein for Vmax).* fm is fraction metabolizedPhysicochemical and in vitro data used in the PBPK model.