TABLE 1.

Summary input data for apatinib in Simcyp Simulator simulation

Parameters		Value	Source
Physiochemical parameters
Molecular weight (g/mol)		397.48	drugbank
log P		3.14	ALOGPS
Compound type		Dibasic base
pKa		pKa1 = 6.60 pKa2 = 5.31	In-house data
B/P		0.995	Calculated using Simcyp
fu		0.076	Ding et al. (2013)
Absorption parameters
ADAM model
Caco-2 permeability (10−6 cm/s)		6.81	In-house data
Peff (10−4 cm/s)		0.80	Calculated using Simcyp
Disposition parameters
Full PBPK model			Poulin and Theil method
Kp scalar		0.7	Calculated using Simcyp
Vss (L/kg)		2.684	Calculated using Simcyp
Elimination parameters
Enzyme		CYP 2D6	Ding et al. (2013)
Vmax (pmol/min/mg protein)		9.82
Km (μM)		1.41
Enzyme		CYP 3A4
Vmax (pmol/min/mg protein)		39.1
Km (μM)		2.18
Enzyme		CYP 3A5
Vmax (pmol/min/mg protein)		3.28
Km (μM)		1.93