Table 4.

Pharmacokinetic profile, toxicity level, and Lipinski criteria for each ligand.

Parameter	Ligand
	Fv	Nr	Ct	Qr	Hp	Cs	Rt	Az
Prediction of adsorption parameter and bioavailability
BBB	No	No	No	No	No	Yes	No	No
Human intestinal absorption	High	High	High	High	High	High	Low	High
P-glycoprotein substrate	Yes	Yes	Yes	No	Yes	No	Yes	No
Bioavailability score	0.55	0.55	0.55	0.55	0.55	0.55	0.17	0.55
LogP	1.47	2.51	1.55	1.99	2.24	2.27	2.43	1.69
TPSA (Å)	110.38	86.99	110.38	131.36	96.22	70.67	269.43	92.31
Prediction of metabolism parameter
CYP450 1A2 inhibitor	No	Yes	No	Yes	Yes	Yes	No	Yes
CYP450 2C9 inhibitor	No	No	No	No	No	No	No	No
CYP450 2D6 inhibitor	No	No	No	Yes	No	Yes	No	No
CYP450 2C19 inhibitor	No	No	No	No	No	No	No	No
CYP450 3A4 inhibitor	No	Yes	No	Yes	Yes	Yes	No	No
Prediction of toxicity level
Prediction of LD50	2.5/kg	2 g/kg	10 g/kg	0.153 g/kg	2 g/kg	3.9 g/kg	5 g/kg	0.97 g/kg
Toxicity Level	V	IV	VI	III	IV	V	V	IV
Lipinski Law
Molecular weight (g/mol)	290.27	272.25	290.27	302.24	302.28	254.24	610.52	265.33
H-Bond acceptors	6	5	6	7	6	4	16	3
H-Bond donors	5	3	5	5	3	2	10	2
LogP	1.55	1.75	1.55	1.99	2.24	2.27	2.43	1.69
	Yes	Yes	Yes	Yes	Yes	Yes	No	Yes

TSPA=Topological polar surface area, BBB=Blood Brain Barrier