Table 1. Pharmacokinetics profiling of ADMET and QSAR for ligand validation.

Ligands	MW	H-Ac	H-Do	Log P	NRB	IA (%)	BBB	TC	LD50	HT	AT	MTD	NLV	DL
ADMET: absorption, distribution, metabolism, excretion, and toxicity; QSAR: quantitative structure-activity relationship; MW: molecular weight; H-Ac: No. of hydrogen bond acceptor; H-Do: No. of hydrogen bond donor; LogP: predicted octanol/water partition coefficient; NRB: No. of rotatable bonds; IA: intestinal absorption; TC: total clearance, log mL/(min·kg); LD50: oral rat acute toxicity, mg/kg; BBB: blood brain barrier; HT: hepatotoxicity; AT: AMES toxicity; MTD: maximum tolerated dose for a human, log mg/(kg·day); NLV: No. of Lipinski's rule violations; DL: drug-likeness.
Nobiletin	402.39	8	0	3.02	7	98.921	No	0.789	2.459	No	No	0.443	0	Yes
Reticuline	329.39	5	2	2.6	4	91.276	Yes	1.04	2.296	No	No	0.232	0	Yes
Kirenol	338.48	4	4	2.32	3	92.674	No	0.849	2.109	No	No	0.666	0	Yes
Chrysin	254.24	4	2	2.55	1	93.761	Yes	0.405	2.289	No	No	0.016	0	Yes
3-Caffeoylshikimic acid	336.29	7	5	0.21	4	45.512	No	0.406	2.068	No	No	–0.47	0	Yes
Gigantamide A	314.38	3	2	1.82	7	94.153	No	0.539	2.341	No	No	–0.496	0	Yes
Dasyclamide	316.39	3	3	2.03	9	94.535	No	0.691	2.556	No	No	0.057	0	Yes