Table 7.

ADMET properties of the identified compounds.

Entry	Compounds *
	1	2	3	4	5	6	7	8	10	11	12	13	14	15
Physicochemical Properties/Lipophilicity/Drug-likeness
Molecular Weight	126.20	102.09	96.08	146.27	116.16	126.11	156.23	178.34	288.25	162.14	270.45	256.42	294.47	298.50
Num. heavy atoms	6	7	7	8	8	9	11	9	11	19	18	21	21	21
Num. arom. heavy atoms	0	0	5	0	0	5	0	0	0	0	0	0	0	0
Fraction Csp3	1.00	0.50	0.00	0.33	1.00	0.17	1.00	0.33	1.00	0.94	0.94	0.74	0.95	0.95
Num. rotatable bonds	1	2	1	5	0	2	1	6	0	15	14	15	17	17
Num. H-bond acceptors	2	3	2	0	2	3	2	0	5	2	2	2	2	2
Num. H-bond donors	0	0	0	0	0	1	0	0	3	0	1	0	0	0
Molar refractivity	28.28	22.83	24.10	45.19	31.01	30.22	50.00	52.78	32.38	85.12	80.80	93.78	94.73	94.73
TPSA (Ų)	67.82	43.37	30.21	50.60	18.46	50.44	32.67	75.90	79.15	26.30	37.30	26.30	26.30	26.30
Lipinski’s rule	Yes	Yes	Yes	Yes	Yes	Yes	Yes	Yes	Yes	Yes	Yes	Yes	Yes	Yes
Bioavailability score	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55
Pharmacokinetics/Toxicity prediction
GI absorption	High	High	High	High	High	High	High	High	High	High	High	High	High	High
BBB permeant	Yes	No	Yes	Yes	Yes	No	Yes	Yes	No	Yes	Yes	No	No	No
P-gp substrate	No	No	No	No	No	No	No	No	Yes	No	No	No	No	No
CYP1A2 inhibitor	No	No	No	No	No	No	No	No	No	Yes	Yes	Yes	Yes	Yes
CYP2C19 inhibitor	No	No	No	No	No	No	No	No	No	No	No	No	No	No
CYP2C9 inhibitor	No	No	No	No	No	No	No	No	No	No	Yes	Yes	No	No
CYP2D6 inhibitor	No	No	No	No	No	No	No	No	No	No	No	No	No	No
CYP3A4 inhibitor	No	No	No	No	No	No	No	No	No	No	No	No	No	No
AMES toxicity	Yes	No	No	No	No	No	No	No	No	No	No	No	No	No
Hepatotoxicity	No	No	No	No	No	No	No	No	No	No	No	No	No	No
hERG I/II inhibitors	No	No	No	No	No	No	No	No	No	No	No	No	No	No

* Compound name is the same as listed in Table 1.