Table 4.

Drug likeness results of the identified compounds from B. cernua. Nd: not detected.

Molecule	MW	H-Bond		Fraction Csp3	Rotatable Bonds	MR	TPSA	Consensus Log P	ESOL Log S	ESOL Class	Violation
		Acceptors	Donors								Lipinski	Ghose	Veber	Egan	Muegge
1	129.93	2	0	1.00	1	24.62	45.82	0.84	−1.49	Very soluble	0	3	0	0	2
2	172.31	1	0	1.00	9	56.08	9.23	3.66	−2.97	Soluble	0	0	0	0	2
3	154.25	1	1	0.60	3	50.14	20.23	2.59	−2.53	Soluble	0	1	0	0	2
4	294.49	3	0	1.00	12	86.78	54.74	3.66	−4.67	Moderately soluble	0	1	1	0	1
5	292.48	3	0	1.00	15	84.67	54.74	4.71	−4.75	Moderately soluble	0	1	1	0	1
6	170.33	0	0	1.00	7	59.80	0	4.78	−4.30	Moderately soluble	1	0	0	0	3
7	170.33	0	0	1.00	5	59.80	0	4.48	−4.07	Moderately soluble	1	0	0	0	3
8	298.42	4	0	0.88	12	84.29	52.60	4.31	−4.79	Moderately soluble	0	0	1	0	1
9	156.31	0	0	1.00	5	54.99	0	4.26	−3.82	Soluble	1	1	0	0	3
10	457.46	2	1	0.67	4	130.69	33.12	5.98	−8.06	Poorly soluble	1	2	0	1	1
11	190.75	0	0	1.00	9	59.79	0	4.75	−4.41	Moderately soluble	1	0	0	0	3
12	204.78	0	0	1.00	10	64.59	0	5.12	−4.77	Moderately soluble	1	0	0	0	2
13	176.73	0	0	1.00	8	54.98	0	4.37	−4.04	Moderately soluble	1	0	0	0	3
14	232.36	1	0	0.56	4	74.65	17.07	4.07	−4.19	Moderately soluble	0	0	0	0	1
15	306.50	3	0	1.00	16	89.47	54.74	5.18	−5.11	Moderately soluble	0	1	1	1	2
16	232.83	0	0	1.00	12	74.21	0	5.86	−5.49	Moderately soluble	1	1	1	1	2
17	198.39	0	0	1.00	9	69.41	0	5.50	−5.02	Moderately soluble	1	0	0	0	3
18	150.26	0	0	0.64	1	51.61	0	3.44	−2.9	Soluble	0	1	0	0	2
19	114.23	0	0	1.00	2	40.31	0	3.17	−2.82	Soluble	1	1	0	0	2
20	226.44	0	0	1.00	13	79.03	0	6.42	−5.60	Moderately soluble	1	1	1	1	2
21	180.2	3	1	0.30	4	48.28	46.53	1.43	−1.95	Very soluble	0	0	0	0	1
22	374.43	4	0	0.17	8	109.67	52.6	4.68	−5.06	Moderately soluble	1	0	0	0	1
23	184.23	3	0	1.00	6	47.10	37.59	1.68	−1.09	Very soluble	0	0	0	0	1
24	204.35	0	0	0.60	4	70.68	0	4.47	−4.10	Moderately soluble	1	0	0	0	2
25	353.00	2	0	1.00	17	102.40	42.52	6.68	−6.72	Poorly soluble	1	1	1	1	2
26	340.50	4	0	0.80	19	100.35	52.60	5.78	−5.89	Moderately soluble	0	0	1	0	2
27	234.13	1	0	0.89	4	58.14	20.31	2.17	−2.35	Soluble	0	0	0	0	0
28	277.28	0	0	1.00	11	77.28	0	5.83	−5.61	Moderately soluble	1	1	1	1	2
29	328.49	4	0	0.89	16	96.02	52.60	5.33	−5.46	Moderately soluble	0	0	1	0	2
30	249.23	0	0	1.00	9	67.67	0	5.10	−4.89	Moderately soluble	1	0	0	0	2
31	193.33	1	1	1.00	1	60.71	26.02	3.05	−3.13	Soluble	0	0	0	0	2
32	226.40	1	0	0.93	13	74.42	17.07	5.04	−4.49	Moderately soluble	0	0	1	0	2
33	346.61	2	0	1.00	18	107.22	42.52	6.68	−6.22	Poorly soluble	1	1	1	1	2
34	296.23	0	0	1.00	10	72.76	0	5.41	−5.68	Moderately soluble	1	0	0	0	2
35	270.45	2	0	0.94	15	85.12	26.30	5.54	−5.18	Moderately soluble	1	1	1	0	1
36	292.41	3	1	0.61	6	87.68	46.53	4.22	−4.5	Moderately soluble	0	0	0	0	0
37	287.19	2	0	0.92	3	67.20	26.30	3.28	−3.53	Soluble	0	0	0	0	0
38	208.38	0	0	0.87	7	71.63	0	5.43	−5.07	Moderately soluble	1	0	0	0	2
39	412.71	2	0	0.42	8	128.08	18.46	6.22	−7.76	Poorly soluble	1	1	0	1	1
40	208.38	0	0	0.87	8	71.63	0	5.43	−4.76	Moderately soluble	1	1	0	0	2
41	222.46	3	0	1.00	0	55.70	27.69	1.16	−3.12	Soluble	0	0	0	0	0
42	222.47	0	0	0.50	2	72.40	0	3.44	−4.89	Moderately soluble	0	0	0	0	2
43	292.42	2	0	0.63	14	93.31	26.30	nd	nd	nd	nd	nd	nd	nd	nd
44	408.44	0	0	1.00	18	111.22	0	8.36	−8.58	Poorly soluble	1	1	1	1	3
45	326.49	2	0	1.00	4	77.56	26.30	1.43	−4.64	Moderately soluble	0	0	0	0	0