Table 7.

ADMET prediction of ligands 1, 2, and 3.

Pharmacokinetic Properties	Parameters	Ligands
		1	2	3
Absorption	Water solubility	−4.674 log mol/L	−7.66 log mol/L	−6.673 log mol/L
	Intestinal absorption	89.583% absorbed	90.281% absorbed	96.151% absorbed
	Skin permeability	−2.7 log Kp	−2.792 log Kp	−2.781 log Kp
Distribution	Volume distribution (VDss)	0.366 log L/kg	0.11 log L/kg	0.18 log L/kg
	BBB permeability	−0.062 log BB	−0.414 log BB	0.799 log BB
	CNS permeability	−2.12 log PS	−1.36 log PS	−1.737 log PS
Metabolism	Inhibitor of:	Yes	Yes	No
	CYP1A2
	CYP2C19	Yes	No	No
	CYP2C9	Yes	No	No
	CYP2D6	No	No	No
	CYP3A4	No	No	No
Excretion	Total Clearance	0.418 log mL/min/kg	1.861 log mL/min/kg	0.618 log mL/min/kg
Acute oral toxicity	Lethal dose 50%	2.331 mol/kg	1.654 mol/kg	2.375 mol/Kg
	Skin sensitization	No	Yes	No