Input properties for simulating average maximum ECG and EGCG concentrations in enterocytes using Simcyp

Molecular weight442.4458.4
Log Pa2.21.81
pKaa7.8, 9.57.8, 9.0
Blood/plasma ratio11
Peff (10−4 cm/s)c0.290.32
Vss (l/kg)d0.660.42
CLp.o. (l/h)e567690
  • 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).