Computer-aided identification of lung cancer inhibitors through homology modeling and virtual screening

Egyptian Journal of Medical Human Genetics

Table 6 ADME properties of the top docked molecules

S. no.	Stars	CNS	M.Wt	DHB	AHB	QPlog Po/w	QPlog BB	Percent human oral absorption	Rule of five	Rule of three
M1	0	− 2	389.46	1	9.75	1.95	− 1.08	85.36	0	0
M2	2	− 2	216.21	5	7.5	-2.18	− 1.45	29.13	0	1
M3	5	− 2	590.66	2	11	4.34	− 2.15	76.72	1	1
M4	0	− 2	444.48	2	11	2.37	− 1.65	84.58	0	0
M5	1	− 2	409.49	3	5.5	4.86	− 1.01	100.00	0	1
M6	0	− 2	428.42	3	13	0.44	− 2.76	30.03	1	1
M7	0	− 2	406.44	3	6.75	3.50	− 1.35	93.35	0	1
M8	0	− 2	348.41	3	7.2	2.50	− 1.24	91.19	0	1

The permissible ranges are as follows: stars: (0–5); CNS: − 2 (inactive) +2 (active); M.Wt.: (130–725); donor HB: (0.0–6.0); accept HB: (2.0–20.0); QPlogPo/w: (− 2.0 to 6.5); QPlogBB:(− 3.0 to − 1.2); percent human oral absorption: > 80% high, < 25% low; rule of three (3); rule of five (4)