Table 21.
In silico toxicological properties of phytochemicals with best docking scores
| Ligand | Max. tolerated dose (human) | Oral rat acute toxicity (LD50) | Oral rat chronic toxicity (LOAEL) | T.Pyriformis toxicity | Minnow toxicity | AMES toxicity | hERG I inhibitor | hERG II inhibitor | Hepatotoxicity | Skin Sensitisation |
|---|---|---|---|---|---|---|---|---|---|---|
| 9,12-Octadecadienoic acid (Z,Z)- | − 0.827 | 1.429 | 3.187 | 0.701 | − 1.31 | No | No | No | Yes | Yes |
| N-Cyclododecylacetamide | 0.546 | 2.236 | 0.956 | 0.892 | 1.754 | No | No | No | No | Yes |
| Cyclopentaneundecanoic acid | − 0.762 | 1.559 | 3.027 | 0.812 | − 0.855 | No | No | No | No | Yes |
| o-Xylene | 0.921 | 1.841 | 2.169 | − 0.022 | 1.31 | No | No | No | No | No |
| 4-(2-Amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl esteryl) 3,5, dimethyl, 1H pyrrole-2-carboxylic acid ethyl ester | − 0.35 | 2.548 | 0.34 | 0.417 | 1.616 | No | No | No | Yes | No |
| 2-Ethylacridine | − 0.255 | 1.739 | 1.146 | 1.188 | − 0.7 | Yes | No | Yes | No | No |
|
6-Methyl-2-oxo-4-(4-trifluoromethyl-phenyl)-1,2,3,4-tetrahydro-pyrim idine-5-carboxylic acid 2-methylsulfanyl-ethyl ester |
2.712 | 0.99 | 1.052 | 1,393 | No | No | Yes | Yes | No | |
| Cyclododecylamine | 0.611 | 2,258 | 1.166 | 0.51 | 1.838 | No | No | No | No | Yes |
| 1H-Indole, 5-methyl-2-phenyl- | 0.147 | 1.904 | 1.002 | 1.274 | 0.554 | No | No | No | No | No |
| 1,3,3-Trimethyl-1-(4′-methoxyphenyl)-6-methoxyindane | 0.149 | 2.468 | 2.065 | 1.151 | − 0.314 | Yes | No | No | No | No |
|
Carbamic acid, [1-(hydroxymethyl)-2-phenylethyl]-, 1,1-dimethylethyl ester, (s)- |
0.732 | 2.024 | 1.767 | 0.904 | 1.183 | No | No | No | No | No |