Sterols from Jatropha tanjorensis leaves exhibit anti-inflammatory potential: in vitro and in silico studies

Bulletin of the National Research Centre

Table 2 In silico ADME toxicity screening of the compounds

Compounds	BBB	HIA	Caco2 perm	p-gp substrate/inhibitor	CYP3A4 non-inhibitor	Carcinogenicity	AMES/ Toxicity
3,4-dimethylcyclohexanol	+	+	+	Non-substrate/non-inhibitor	Non-inhibitor	Non-carcinogens	Non-toxic
Hexadecanoic acid	+	+	+	Non-substrate/non-inhibitor	Non-substrate/non-inhibitor	Non-carcinogens	Non-toxic
1-cyclohexylnonene	+	+	+	Non-substrate/non-inhibitor	Non-substrate/non-inhibitor	Non-carcinogens	Non-toxic
Phytol	+	+	+	Non-substrate/non-inhibitor	Non-substrate/non-inhibitor	Non-carcinogens	Non-toxic
2(1H)-Naphthalenone	+	+	+	Non-substrate/non-inhibitor	Non-substrate/non-inhibitor	Non-carcinogens	Toxic
cyclopropyloctanoic acid	+	+	+	Non-substrate/non-inhibitor	Non-substrate/non-inhibitor	Non-carcinogens	Non-toxic
Adipic acid	+	+	−	Non-substrate/non-inhibitor	Non-substrate/non-inhibitor	Non-carcinogens	Non-toxic
propyl(4-((propoxycarbonyl)oxy)butyl)carbamate	+	+	+	Non-substrate/non-inhibitor	Non-substrate/non-inhibitor	Non-carcinogens	Non-toxic

BBB Blood Brain Barrier, HIA Human Intestinal Absorption, Caco-2 permeability P-glycoprotein substrate/ inhibitor; p-gp Substrate/Inhibitor, Cytochrome 3A4 Inhibition/Substrate, CYP3A4 Inhibition/Substrate