Composition of the Essential Oil Thymus schimperi and Evaluation of Its Acute and Subacute Toxicity in Wistar Albino Rats: In Silico Toxicity Studies

Table 8

In silico toxicity prediction of compounds from the essential oil of Thymus schimperi.

No.	Compounds	Compound ID	In silico toxicity
			h-ERG Blocker	HT	DILI	Ames toxicity	Cytotoxicity	MMP
1	Butanoic acid, 2-methyl-, methyl ester	13357	No	No	No	No	No	No
2	α-Thujene	17868	No	No	No	No	No	No
3	α-Pinene	6654	No	No	No	No	No	No
4	1,3,5-Cycloheptatriene, 7-ethyl-	561243	No	No	No	No	No	No
5	Camphene	6616	No	No	No	No	No	No
6	β-Pinene	440967	No	No	No	No	No	No
7	2,3-Diazabicyclo-[2.2.2] oct-2-ene	145130	No	No	No	No	No	No
8	3-Octanone	11527	No	No	No	No	No	No
9	Myrcene	31253	No	No	No	No	No	No
10	3-Octanol	246728	No	No	No	No	No	No
11	α-Phellandrene	443160	No	No	No	No	No	No
12	γ-3-Carene	26049	No	No	No	No	No	No
13	Cymene<ortho->	10703	No	No	No	No	No	No
14	D-Limonene	440917	No	No	No	No	No	No
15	Cineole<1, 8->	2758	No	No	No	No	No	No
16	Β-Ocimene<(Z)	5320250	No	No	No	No	No	No
17	α-Terpinene	7462	No	No	No	No	No	No
18	Terpinene<gamma->	7461	No	No	No	No	No	No
19	Dihydromyrcenol	29096	No	No	No	No	No	No
20	Terpinolene	11463	No	No	No	No	No	No
21	Linalool	6549	No	No	No	No	No	No
22	Sabina ketone<dehydro->	527426	No	No	No	No	No	No
23	α-Campholenal	249978459	No	No	No	No	No	No
24	Ocimene<allo->	5368821	No	No	No	No	No	No
25	Sabinol<trans-> (trans for OH vs. IPP)	564260	No	Yes	No	No	No	No
26	Isoborneol	64685	No	No	No	No	No	No
27	Methyl m-tolyl carbinol	110953	No	Yes	No	No	No	No
28	α-Terpineol	442501	No	No	No	No	No	No
29	Cyclohexane, 1-butenylidene-	556287	No	No	No	No	No	No
30	2-Isobutylideneamino-3-methylbutyronitrile	573025	No	Yes	No	No	No	No
31	Dodecane	8182	No	No	No	No	No	No
32	Dihydrocarvone<trans->	24473	No	No	No	No	No	No
33	3,5-Methanocyclopentapyrazole, 3,3a,4,5,6,6a-hexahydro-3a,4,4-trimethyl-	564375	No	No	No	No	No	No
34	1,4-Methano-1H-cyclopenta[d]pyridazine, 4,4a,5,7a-tetrahydro-8,8-dimethyl-, (1. alpha.,4. alpha.,4a. alpha.,7a. Alpha.)-	562380	No	No	No	No	No	No
35	Carvacrol, methyl ether	80790	No	No	No	No	No	No
36	Neral	643779	No	No	No	No	No	No
37	Limonen-10-ol	527143	No	Yes	No	No	No	No
38	Thymol	6989	No	No	No	No	No	Yes
39	Carvacrol	10364	No	No	No	No	No	No
40	Thymol acetate	241091509	No	No	Yes	No	No	No
41	Carvacrol acetate	80792	No	No	Yes	No	No	No
42	Sesquithujene<7-epi->	56927990	No	No	No	No	No	No
43	β-Bourbonene	324224	No	No	No	No	No	No
44	Caryophyllene (E-)	5281515	No	No	No	No	No	No
45	β-Gurjunene	6450812	No	No	No	No	No	No
46	trans-Alpha-bergamotene	6429302	No	No	No	No	No	No
47	Aromadendrene<allo->	91746537	No	No	No	No	No	No
48	3,5-Methanocyclopentapyrazole, 3,3a,4,5,6,6a-hexahydro-3a,4,4-trimethyl-	564375	No	No	No	No	No	No
49	Germacrene D	5317570	No	No	No	No	No	No
50	Amorphene<gamma->	12313019	No	No	No	No	No	No
51	Neryl isobutanoate	87203412	No	No	No	No	No	No
52	Viridiflorene	10910653	No	No	No	No	No	No
53	Geranyl isobutanoate	5365991	No	No	No	No	No	No
54	β-Sesquiphellandrene	519764	No	No	No	No	No	No
55	β-Vetivenene	14475467	No	No	No	No	No	No
56	β-Atlantol	181580	No	Yes	No	No	No	No
57	Tetracosane	12592	No	No	No	No	No	No

Toxicity profiles of compounds were analyzed using ADME web server (https://admet.scbdd.com) and vNN-ADMET web server. hERG: human ether-àgo-go-related gene, HT: hepatotoxicity, and DILI: drug-induced liver injury.