Table 4.

Predicted drug-likeness and pharmacokinetics of the lead compounds

	MW	#Rotatable bonds	#H-bond acceptors	#H-bond donors	MR	TPSA	iLOGP
CyP1	148.16	2	2	1	43.11	37.3	1.55
CyP3	170.12	1	5	4	39.47	97.99	0.21
CyP5	194.18	3	4	2	51.63	66.76	1.62
CyP6	168.15	2	4	3	42.03	77.76	0.6
CyP7	126.11	0	3	3	32.51	60.69	0.97
CyP9	122.12	1	2	1	33.4	37.3	1.11
CyP10	194.18	3	4	2	51.63	66.76	1.79
CyP11	152.15	2	3	2	39.15	57.53	0.99
CyP14	154.12	1	4	3	37.45	77.76	0.66
CyP15	164.16	2	3	2	45.13	57.53	0.95
CyP17	138.12	1	3	2	35.42	57.53	0.85
CyP18	180.16	2	4	3	47.16	77.76	0.97
CyP20	290.27	1	6	5	74.33	110.38	1.47
CyP21	178.14	0	4	2	46.53	70.67	1.25
CyP22	208.21	4	4	2	56.29	66.76	2.04
FIN	372.54	3	2	2	113.18	58.2	3.32
TAM	408.51	11	7	2	108.24	108.26	3.36

	GI absorption	BBB permeant	Pgp substrate	CYP1A2 inhibitor	CYP2C19 inhibitor	CYP2C9 inhibitor	CYP2D6 inhibitor
CyP1	High	Yes	No	No	No	No	No
CyP3	High	No	No	No	No	No	No
CyP5	High	Yes	No	No	No	No	No
CyP6	High	No	No	No	No	No	No
CyP7	High	Yes	No	No	No	No	No
CyP9	High	Yes	No	No	No	No	No
CyP10	High	Yes	No	No	No	No	No
CyP11	High	No	No	No	No	No	No
CyP14	High	No	No	No	No	No	No
CyP15	High	Yes	No	No	No	No	No
CyP17	High	Yes	No	No	No	No	No
CyP18	High	No	No	No	No	No	No
CyP20	High	No	Yes	No	No	No	No
CyP21	High	No	No	Yes	No	No	No
CyP22	High	Yes	No	No	No	No	No
FIN	High	Yes	Yes	No	No	No	No
TAM	High	No	Yes	No	Yes	Yes	Yes