Table 4.

The predicted drug properties for top 8 best compounds and the crystal ligand by the SwissSimilarity server.

Compound	GI absorption	BBB permeant	CYP1A2	CYP2C19	CYP2C9	CYP2D6	CYP3A4	Lipinksi rule	PAINS	Brenk
Crystal Ligand (PDB ID:6W6Y)	Low	No	No	No	No	No	No	Yes; 1 violation: NorO>10	0 alert	1 alert: phosphor
ZINC000096223736	High	No	Yes	Yes	Yes	Yes	Yes	0 violation	0 alert	0 alert
ZINC000426746041	High	No	Yes	Yes	No	yes	Yes	0 violation	0 alert	0 alert
ZINC000079784201	High	No	Yes	Yes	No	Yes	Yes	0 violation	0 alert	0 alert
ZINC000014116837	High	No	No	Yes	Yes	No	Yes	0 violation	0 alert	0 alert
ZINC000096232566	High	No	Yes	No	No	Yes	Yes	0 violation	0 alert	0 alert
ZINC000121003678	High	Yes	Yes	Yes	Yes	Yes	Yes	0 violation	0 alert	0 alert
ZINC000217844024	High	No	Yes	No	No	No	No	0 violation	0 alert	0 alert
ZINC082673	High	No	Yes	No	Yes	Yes	Yes	0 violation	0 alert	0 alert