Table 4.

Molecular properties and ADME prediction of ligand compounds

N	MW g/mol	logP	HBA	HBD	N.rot	TPSA (Å2)	log S mol/l	Lipinski	Veber	Bioavail ability score	PAINS alert	GI	BBB	Cyp1A2	Cyp2C19	Cyp2C9	Cyp2D6	Cyp3A4	Log kp
12	352.38	2.68	5	1	3	57.15	−5.39	Yes	Yes	0.55	0	High	Yes	Yes	Yes	Yes	No	No	−4.95
15	472.57	1.51	7	4	7	132.13	−4.46	Yes	Yes	0.56	1	Low	No	No	No	No	No	Yes	−6.75
17	436.54	3.04	5	2	3	91.67	−5.90	Yes	Yes	0.56	1	High	No	No	No	Yes	No	Yes	−5.11
18	490.63	1.87	7	4	7	132.13	−4.49	Yes	Yes	0.56	0	Low	No	No	No	No	No	Yes	−6.96
29	659.89	3.14	8	5	6	145.55	−7.25	Yes	No	0.56	0	Low	No	No	No	No	No	Yes	−6.14
36	588.86	5.97	4	1	5	63.60	−9.69	No	Yes	0.17	0	Low	No	No	No	No	No	No	−2.65
37	590.88	6.05	4	2	5	66.76	−9.90	No	Yes	0.17	0	Low	No	No	No	No	No	No	−2.44
40	638.57	−2.84	16	7	10	240.36	−2.97	No	No	0.17	0	Low	No	No	No	No	No	No	−10.61
41	426.72	6.92	1	0	0	17.07	−8.66	Yes	Yes	0.55	0	Low	No	No	No	No	No	No	−1.94
48	654.57	−3.30	17	8	10	260.59	−2.85	No	No	0.17	0	Low	No	No	No	No	No	No	−10.95
50	780.98	0.88	13	8	7	215.83	−6.58	No	No	0.11	0	Low	No	No	No	No	No	No	−8.40
62	398.45	1.86	6	3	3	100.13	−5.20	Yes	Yes	0.55	0	High	No	No	No	Yes	No	No	−5.66
66	312.32	1.29	5	2	0	79.90	−3.79	Yes	Yes	0.55	0	High	No	Yes	No	No	Yes	Yes	−6.44
68	558.49	0.09	11	7	3	194.21	−6.18	No	No	0.17	1	Low	No	No	No	Yes	No	Yes	−6.72
70	542.49	0.58	10	6	3	173.98	−6.32	No	No	0.17	0	Low	No	No	No	Yes	No	Yes	−6.38