Table 2.

Pharmacokinetic properties of the selected molecules.

Molecule	Lipinski #violations	Veber #violations	ESOL Class	GI absorption	BBB permeant	Pgp substrate	CYP1A2 inhibitor	CYP2C19 inhibitor	CYP2C9 inhibitor	CYP2D6 inhibitor	CYP3A4 inhibitor
A1	2	1	Poorly soluble	Low	No	Yes	No	No	No	No	No
A2	0	0	Soluble	High	Yes	No	Yes	No	No	Yes	No
A3	0	0	Moderately soluble	High	No	No	No	Yes	Yes	Yes	Yes
A4	0	0	Soluble	High	Yes	No	No	No	No	No	No
A5	2	2	Moderately soluble	Low	No	Yes	No	No	No	No	Yes
A6	1	1	Poorly soluble	High	No	Yes	No	Yes	No	No	Yes
A7	0	0	Moderately soluble	High	Yes	Yes	No	No	No	No	No
A8	1	1	Soluble	High	No	No	No	No	No	Yes	Yes
A9	0	0	Moderately soluble	High	Yes	No	Yes	No	No	Yes	Yes
A10	0	0	Very soluble	Low	No	No	No	No	No	No	No
A11	0	0	Soluble	High	No	No	Yes	Yes	Yes	No	Yes
A12	0	0	Moderately soluble	High	Yes	No	Yes	Yes	Yes	No	No
A13	0	0	Soluble	High	No	No	Yes	No	No	No	No
A14	0	0	Soluble	High	No	No	Yes	No	Yes	No	No
A15	0	1	Moderately soluble	High	No	Yes	No	No	Yes	No	Yes
A16	0	1	Soluble	High	No	Yes	No	No	Yes	Yes	Yes
B17	2	1	Highly soluble	Low	No	Yes	No	No	No	No	No
B18	1	1	Moderately soluble	High	No	Yes	No	No	No	No	No
B19	2	2	Moderately soluble	Low	No	Yes	No	No	No	No	Yes
B20	2	2	Poorly soluble	Low	No	Yes	No	No	No	No	Yes
B21	2	0	Poorly soluble	Low	No	Yes	Yes	No	No	Yes	Yes
B22	0	0	Poorly soluble	High	No	Yes	Yes	Yes	No	No	No
B23	0	0	Moderately soluble	High	No	No	Yes	No	Yes	No	No
B24	1	0	Poorly soluble	Low	No	No	No	No	No	No	No
B25	0	0	Poorly soluble	High	No	No	No	Yes	No	No	No
B26	0	0	Very soluble	High	No	No	No	No	No	No	No
B27	0	0	Soluble	High	No	No	No	No	Yes	No	Yes
B28	0	0	Moderately soluble	High	No	No	No	Yes	Yes	No	Yes
B29	2	2	Poorly soluble	Low	No	Yes	No	No	No	No	Yes
B30	2	2	Poorly soluble	Low	No	Yes	No	No	No	No	Yes
B31	1	2	Moderately soluble	Low	No	Yes	No	No	No	No	Yes
C32	1	0	Moderately soluble	High	No	Yes	No	No	Yes	Yes	Yes
C33	1	0	Moderately soluble	High	No	Yes	No	No	No	Yes	Yes
C34	0	0	Soluble	High	No	Yes	No	No	No	Yes	No
C35	2	1	Poorly soluble	Low	No	Yes	No	No	No	No	No
C36	2	2	Poorly soluble	Low	No	Yes	No	No	Yes	No	Yes
C37	2	1	Poorly soluble	Low	No	Yes	No	No	No	No	Yes
C38	0	0	Soluble	High	Yes	No	No	No	No	Yes	No
C39	0	0	Moderately soluble	High	Yes	Yes	No	No	No	Yes	No
C40	0	0	Soluble	High	No	No	No	No	No	Yes	No
C41	0	0	Moderately soluble	High	Yes	No	Yes	Yes	Yes	No	Yes
C42	0	0	Moderately soluble	High	No	No	Yes	Yes	Yes	Yes	Yes
D43	0	0	Moderately soluble	High	Yes	No	Yes	Yes	Yes	No	No
D44	0	0	Soluble	High	No	No	No	No	No	No	No
D45	0	0	Soluble	High	Yes	No	No	Yes	Yes	No	No
D46	0	0	Soluble	High	No	No	No	No	No	No	No
D47	0	0	Soluble	High	No	No	No	No	No	No	No
D48	0	0	Soluble	High	Yes	No	No	No	No	No	No
D49	0	0	Soluble	High	Yes	No	Yes	Yes	Yes	Yes	Yes
D50	0	0	Soluble	High	Yes	No	No	No	No	No	No
D51	0	0	Soluble	High	Yes	No	No	No	No	No	No
D52	0	0	Soluble	High	Yes	No	Yes	Yes	No	No	No
D53	1	0	Moderately soluble	High	Yes	No	Yes	Yes	Yes	Yes	No
D54	0	0	Moderately soluble	High	Yes	No	Yes	No	No	Yes	No
D55	0	0	Soluble	High	Yes	No	No	No	No	Yes	No