Table 4.

Pharmacological properties of the top potential candidates derived from swissADME, ProTox-II, and pkCSM.

Parameters	Chelidimerine	Withanolide G	Badrakemin Acetate	Samarcandin	Catechin Gallate	Somniferine	Withanone	Cyanidin 3-O-Rutinoside
Molecular weight	720.7 g/mol	454.6 g/mol	424.5 g/mol	400.5 g/mol	442.4 g/mol	608.7 g/mol	470.6 g/mol	595.5 g/mol
H-bond acceptor	11	5	5	5	10	9	6	14
H-bond donor	0	2	0	2	7	2	2	10
CNS	−2.718	−2.894	−1.638	−2.044	−3.743	−3.073	−2.719	−4.943
CYP2D6 substrate	No	No	No	No	No	No	No	No
CYP3A4 substrate	Yes	Yes	Yes	Yes	No	Yes	Yes	No
CYP1A2 inhibitor	No	No	No	No	No	No	No	No
CYP2C19 inhibitor	No	No	Yes	No	No	No	No	No
CYP2C9 inhibitor	No	No	Yes	No	No	No	No	No
CYP2D6 inhibitor	No	No	No	No	No	No	No	No
CYP3A4 inhibitor	No	No	Yes	No	No	No	No	No
Carcinogenicity	Carcinogenic	Carcinogenic	Noncarcinogenic	Noncarcinogenic	Noncarcinogenic	Noncarcinogenic	Noncarcinogenic	Noncarcinogenic
Hepatotoxicity	No	No	No	Yes	No	No	No	No
p-glycoprotein substrate	Yes	Yes	No	Yes	No	Yes	Yes	No
Acute oral toxicity	Class IV, LD50 1408 mg/kg	Class IV, LD50 400 mg/kg	Class V, LD50 3200 mg/kg	Class V, LD50 3200 mg/kg	Class IV, LD50 1000 mg/kg	Class IV, LD50 1100 mg/kg	Class II, LD50 7 mg/kg	Class V, LD50 5000 mg/kg
Lipinski rule of five	No	Yes	Yes	Yes	Yes	Yes	Yes	No