Table 4.

Summary of drug-likeness and pharmacokinetic properties of the 15 selected virtual hits.

Virtual Hits	Oral Bioavailability							Pharmacokinetic Properties	Log Kp (Skin Permeation)	Water Solubility	Toxicity Estimation
	MW	cLogP	HBA	HBD	RB	PSA	B-Score
ZINC06137783	450.581	3.2659	7	2	5	73.91	0.55	GI absorption BBB permeant P-gp substrate CYP2C9 inhibitor CYP2D6 inhibitor CYP3A4 inhibitor	−6.19	Moderately soluble	No risk
ZINC04259062	464.545	2.8826	8	2	4	119.22	0.55	GI absorption P-gp substrate CYP1A2 inhibitor CYP2C9 inhibitor CYP2D6 inhibitor CYP3A4 inhibitor	−7.34	Moderately soluble	No risk
ZINC03841413	460.553	2.4036	9	2	5	116.43	0.55	GI absorption P-gp substrate CYP3A4 inhibitor	−8.02	Soluble	No risk
ZINC04277683	458.516	3.016	8	2	4	90.98	0.55	GI absorption P-gp substrate CYP2C9 inhibitor CYP2D6 inhibitor CYP3A4 inhibitor	−7.31	Moderately soluble	No risk
ZINC04259056	476.507	3.1168	8	2	4	90.98	0.55	GI absorption P-gp substrate CYP1A2 inhibitor CYP2C9 inhibitor CYP2D6 inhibitor CYP3A4 inhibitor	−7.35	Moderately soluble	No risk
ZINC04259064	458.497	2.0691	9	2	4	103.87	0.55	GI absorption P-gp substrate CYP2C9 inhibitor CYP2D6 inhibitor CYP3A4 inhibitor	−7.84	Soluble	No risk
ZINC05535232	415.448	3.7749	7	2	1	89.95	0.55	GI absorption CYP2C19 inhibitor CYP2C9 inhibitor CYP3A4 inhibitor	−6.90	Moderately soluble	No risk
ZINC04237088	445.521	4.4229	5	0	2	64.41	0.55	GI absorption BBB permeant CYP2C19 inhibitor CYP2C9 inhibitor CYP3A4 inhibitor	−5.91	Moderately soluble	No risk
ZINC13733603	421.448	3.5857	7	0	5	74.3	0.55	GI absorption CYP1A2 inhibitor CYP2C19 inhibitor CYP2C9 inhibitor CYP2D6 inhibitor CYP3A4 inhibitor	−5.97	Moderately soluble	No risk
ZINC41585804	472.539	3.3751	7	1	6	71.47	0.55	GI absorption BBB permeant P-gp substrate CYP2C19 inhibitor CYP2C9 inhibitor CYP2D6 inhibitor	−6.20	Moderately soluble	No risk
ZINC00004749	316.308	2.4978	6	4	1	107.22	0.55	GI absorption BBB permeant P-gp substrate CYP2C19 inhibitor CYP2C9 inhibitor CYP2D6 inhibitor	−6.20	Moderately soluble	No risk
ZINC02093367	424.451	4.2868	5	0	4	61.83	0.55	GI absorption CYP2C19 inhibitor CYP2C9 inhibitor CYP3A4 inhibitor	−5.40	Moderately soluble	No risk
ZINC30731533	482.44	2.1266	10	5	4	155.14	0.55	GI absorption CYP3A4 inhibitor	−7.89	Moderately soluble	No risk
ZINC00968072	274.271	2.3608	5	4	1	90.15	0.55	GI absorption P-gp substrate	−7.02	Soluble	No risk
ZINC13722309	485.512	2.4048	9	0	5	116.82	0.55	GI absorption CYP2C19 inhibitor CYP2C9 inhibitor CYP3A4 inhibitor	−7.30	Moderately soluble	No risk

* The toxicity estimation used four major criteria (mutagenicity, tumorigenicity, reproductive effects and irritant effects), Cytochrome p4501A2=CYP1A2, Cytochrome p4502C19=CYP2C19, Cytochrome p4502C9=CTP2C9, BBB permeant =blood brain barrier permeability, GI absorption= Gastrointestinal drug absorption and P-gp substrate= P-glycoprotein substrate.