Table 5.

Pharmacokinetic results of the identified compounds from B. cernua.

Molecule	Bioavailability Score	GI Absorption	BBB Permeant	P-gp Substrate	Cyp Inhibitor					Log Kp (cm/s)	Alerts		Likeness Violation	Synthetic Accessibility
					1A2	2C19	2C9	2D6	3A4		PAINS	BRENK
1	0.55	High	Yes	No	No	No	No	No	No	−6.07	0	3	1	2.46
2	0.55	High	Yes	No	Yes	No	No	No	No	−4.36	0	0	3	2.22
3	0.55	High	Yes	No	No	No	No	No	No	−5.07	0	1	1	3.08
4	0.55	High	No	Yes	No	No	No	No	Yes	−3.82	0	0	2	4.31
5	0.55	High	No	No	No	No	Yes	No	Yes	−3.48	0	0	2	3.97
6	0.55	Low	No	No	No	No	Yes	No	No	−2.98	0	0	2	2.28
7	0.55	Low	No	Yes	No	No	No	No	No	−3.39	0	0	2	2.88
8	0.55	High	Yes	No	Yes	No	No	No	No	−3.74	0	2	2	3.00
9	0.55	Low	Yes	No	No	No	No	No	No	−3.48	0	0	2	2.44
10	0.55	Low	No	Yes	No	No	Yes	No	No	−3	0	0	2	5.58
11	0.55	Low	No	No	Yes	No	No	No	No	−2.98	0	1	3	2.58
12	0.55	Low	No	No	Yes	No	No	No	No	−2.68	0	1	3	2.69
13	0.55	Low	No	No	Yes	No	No	No	No	−3.28	0	1	3	2.48
14	0.55	High	Yes	No	No	No	No	Yes	No	−4.44	0	0	2	2.12
15	0.55	High	No	Yes	No	No	Yes	No	Yes	−3.18	0	0	2	4.08
16	0.55	Low	No	No	Yes	No	No	No	No	−2.08	0	1	3	2.90
17	0.55	Low	No	No	No	No	Yes	No	No	−2.38	0	0	3	2.76
18	0.55	Low	Yes	No	No	No	No	No	No	−4.72	0	0	2	3.35
19	0.55	Low	Yes	No	No	No	No	No	No	−4.28	0	0	2	1
20	0.55	Low	No	No	Yes	No	No	No	No	−1.80	0	0	3	2.26
21	0.55	High	Yes	No	No	No	No	No	No	−6.37	0	0	1	1.81
22	0.55	High	Yes	No	No	Yes	Yes	No	Yes	−4.9	0	3	3	3.77
23	0.55	High	Yes	No	No	No	No	No	No	−6.86	0	1	1	3.64
24	0.55	Low	No	No	No	Yes	Yes	No	No	−3.88	0	1	2	4.81
25	0.55	Low	No	No	Yes	No	Yes	No	No	−1.91	0	0	3	4.36
26	0.55	High	Yes	No	No	No	Yes	No	No	−2.52	0	3	2	3.43
27	0.55	High	Yes	No	No	No	No	No	No	−6.24	0	1	1	1.81
28	0.55	Low	No	No	No	No	Yes	No	No	−2.60	0	1	2	4.43
29	0.55	High	Yes	Yes	Yes	Yes	Yes	No	No	−3.07	0	2	2	3.73
30	0.55	Low	No	No	No	No	Yes	No	No	−3.20	0	1	3	4.22
31	0.55	High	Yes	No	No	No	No	No	No	−4.97	0	0	2	3.92
32	0.55	High	Yes	No	Yes	No	No	No	No	−3.06	0	1	3	2.15
33	0.55	Low	No	No	Yes	No	Yes	No	No	−2.31	0	0	2	4.16
34	0.55	Low	No	No	Yes	No	Yes	No	No	−2.85	0	2	2	3.39
35	0.55	High	Yes	No	Yes	No	No	No	No	−2.71	0	0	2	2.53
36	0.55	High	Yes	No	No	No	No	Yes	No	−4.66	0	0	1	2.13
37	0.55	High	Yes	No	No	No	Yes	No	No	−5.68	0	1	0	4.94
38	0.55	Low	No	No	Yes	No	No	No	No	−2.62	0	1	2	3.13
39	0.55	Low	No	Yes	No	No	No	Yes	No	−2.54	0	1	3	3.75
40	0.55	Low	No	No	Yes	No	No	No	No	−2.89	0	1	3	3.43
41	0.55	High	Yes	No	No	No	No	No	No	−5.52	0	1	1	4.34
42	0.55	Low	Yes	No	No	No	No	Yes	No	−3.73	0	1	2	3.66
43	nd	nd	nd	nd	nd	nd	nd	nd	nd	nd	nd	nd	nd	nd
44	0.55	Low	No	Yes	Yes	No	No	No	No	−0.46	0	2	3	4.28
45	0.55	High	Yes	Yes	No	No	No	No	No	−4.86	0	1	1	5.21