Table 2.

Representative ADMET profiles of selected compounds used in this study predicted using ADMETlab 2.0

Name of the compound	Solubility (log S)	HIA	BBB	Caco-2	hERG	H-HT	DILI	Ames mutagenicity	Carcinogenicity	Toxicophore	Drug likeliness	Golden triangle
2R-ACETOXYMETHYL-1,3,3-TRIMETHYL-4 T-(3-METHYL-2-BUTEN-1-YL)-1 T-CYCLOHEXANOL	− 4.407	0.012	0.942	− 4.509	0.009	0.253	0.037	0.004	0.048	0	Accepted	Accepted
METHYL 11-METHYL-DODECANOATE	− 5.554	0.002	0.798	− 4.501	0.062	0.044	0.292	0.006	0.103	0	Accepted	Accepted
11,14-OCTADECADIENOIC ACID, METHYL ESTER	− 5.925	0.041	0.145	− 4.794	0.166	0.269	0.031	0.002	0.059	0	Accepted	Accepted
METHYL 8,11,14-HEPTADECATRIENOATE	− 5.538	0.083	0.018	− 4.804	0.061	0.87	0.014	0.002	0.074	0	Accepted	Accepted
2,4,4-TRIMETHYL-3-HYDROXYMETHYL-5A-(3-METHYL-BUT-2-ENYL)-CYCLOHEXENE	− 4.998	0.007	0.937	− 4.321	0.007	0.701	0.016	0.002	0.052	0	Accepted	Accepted

Values in the range 0–0.3: excellent, 0.3–0.7: medium and 0.7–1: poor except for log S (− 4–0.5 log mol/L, proper), Caco-2 (> − 5.15, excellent) and Toxicophore (0-negative, 1-positive)

HIA human intestinal absorption, BBB blood brain barrier penetration, Caco-2 human colon adenocarcinoma cell lines permeability, hERG human ether-a-go-go related gene blockers, H-HT hepatotoxicity, DILI drug induced liver injury