Table 5.

The ADME/T test results of ligands (various pharmacokinetic and pharmacodynamic properties).

Class	Properties	Chloroquine	Isothymol	beta-D-Mannose	Captopril	Thymol	limonene	p-cymene	γ-terpinene
Absorption	Caco-2 permeability	Optimal	Optimal	Low	Optimal	Optimal	Optimal	Optimal	Optimal
	Pgp-inhibitor	Non-inhibitor	Inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor
	Pgp-substrate	substrate	Non-substrate	Non-substrate	Non-substrate	Non-substrate	Non-substrate	Non-substrate	Non-substrate
	Human Intestinal Absorption (HIA)	HIA positive	HIA positive	HIA negative	HIA positive	HIA positive	HIA positive	HIA positive	HIA positive
Distribution	Plasma Protein Binding	Good	Good	Low	Low	Good	Good	Low	Low
	BBB (Blood–Brain Barrier)	BBB positive	BBB positive	BBB positive	BBB negative	BBB positive	BBB positive	BBB positive	BBB positive
Metabolism	CYP450 1A2 inhibitor	Non-inhibitor	Inhibitor	Non-inhibitor	Non-inhibitor	Inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor
	CYP450 1A2 substrate	Substrate	Substrate	Non-substrate	Non-substrate	Substrate	Substrate	Substrate	Substrate
	CYP450 3A4 inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor
	CYP450 3A4 substrate	Substrate	Substrate	Non-substrate	Non-substrate	Non-substrate	Substrate	Non-substrate	Non-substrate
	CYP450 2C9 inhibitor	Non-inhibitor	Inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor
	CYP450 2C9 substrate	Non-substrate	Non-substrate	Non-substrate	Non-substrate	Substrate	Substrate	Substrate	Substrate
	CYP450 2C19 inhibitor	Non-inhibitor	Inhibitor	Non-inhibitor	Non-inhibitor	Inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor
	CYP450 2C19 substrate	Substrate	Substrate	Non-substrate	Non-substrate	Substrate	Substrate	Substrate	Substrate
	CYP450 2D6 inhibitor	Inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor
	CYP450 2D6 substrate	Substrate	Substrate	Non-substrate	Substrate	Substrate	Substrate	Substrate	Substrate
Excretion	T1/2 (h)	2.23	1.225	1.129	0.793	1.313	1.741	1.772	1.78
Toxicity	hERG (hERG Blockers)	Blockers	Non-blockers	Non-blockers	Non-blockers	Non-blockers	Non-blockers	Non-blockers	Non-blockers
	H-HT (Human Hepatotoxicity)	HHT positive	HHT negative	HHT positive	HHT positive	H-HT negative	H-HT negative	HHT negative	H-HT negative
	Ames (Ames Mutagenicity)	Ames positive	Ames negative	Ames negative	Ames negative	Ames negative	Ames negative	Ames negative	Ames negative
	DILI (Drug Induced Liver Injury)	DILI negative	DILI negative	DILI negative	DILI negative	DILI negative	DILI negative	DILI negative	DILI negative