Input properties for simulating average maximum ECG and EGCG concentrations in enterocytes using Simcyp
| Parameter | ECG | EGCG |
|---|---|---|
| Molecular weight | 442.4 | 458.4 |
| Log Pa | 2.2 | 1.81 |
| pKaa | 7.8, 9.5 | 7.8, 9.0 |
| Blood/plasma ratio | 1 | 1 |
| fu,plasmab | 0.12 | 0.16 |
| Peff (10−4 cm/s)c | 0.29 | 0.32 |
| Vss (l/kg)d | 0.66 | 0.42 |
| CLp.o. (l/h)e | 567 | 690 |
↵a Predicted from physicochemical properties using ACD I-Laboratory 2.0 (v12.1.0.50375; Toronto, Ontario, Canada).
↵b Fraction unbound in plasma; predicted using the QSAR method within Simcyp.
↵c Human jejunum effective permeability; predicted using Simcyp apparent permeability (Papp) values obtained from the literature (Vaidyanathan and Walle, 2003; Song et al., 2014).
↵d Volume of distribution at steady state; predicted using the Rodgers and Rowland method within Simcyp.
↵e Apparent oral clearance; estimated by the ratio of oral dose to area under the plasma-concentration-time curve obtained from the literature (Misaka et al., 2014).