Table 1.

Drug-specific parameters for thalidomide and efavirenz.

Drug properties	Description	Thalidomide	Efavirenz (Rajoli et al., 2015)
MW (g)	Molecular weight	258 (Olagunju et al., 2015b)	316
LogP	Octanol-water partition coefficient	0.528 (Nishiyama et al., 2015)	4.60
pKa	Acid dissociation constant	11.59 (Olagunju et al., 2015b)	10.2
R	Blood:plasma drug ratio	0.878 (Nishiyama et al., 2015)	0.74
PSA	Polar surface area	83.55 (Olagunju et al., 2015b)	38.33
HBD	Hydrogen bond donor	1 (Olagunju et al., 2015b)	1
fU	Fraction unbound	0.635 (Nishiyama et al., 2015)	0.015
Vd (L/kg)	Volume of distribution	–	3.6
Papp (10−6 cm/s)	Drug permeability in Caco-2 monolayer	–	2.5
K (10 cm2/s)	Diffusion constant	1.10b	0.25a
CLint (μL/min/pmol)	Intrinsic hepatic clearance
rCYP1A2 CLint		–	0.008
rCYP2A6 CLint		–	0.05
rCYP2B6 CLint		–	0.55
rCYP2C19 CLint		0.00029c	–
rCYP3A4 CLint		–	0.007
rCYP3A5 CLint		–	0.03
IndCYP (μM)	Hepatic CYP induction
CYP2B6 Indmax		–	5.76
CYP2B6 Ind50		–	0.82
CYP3A4 Indmax		–	6.45
CYP3A4 Ind50		–	3.93
CLhyd (L/h)	Clearance by hydrolysis	14.48d	–

^aModel-fitted through sensitivity analysis shown on Table S1.

^bExtrapolated from efavirenz using P_eff as shown in Eq. (11).

^cCalculated using previously reported data (Lu et al., 2004).

^dCalculated using previously reported data (Lepper et al., 2006; Nishiyama et al., 2015).