Table 8.
ADMET analysis of selected compounds using PkCSM software.
| Pharmacokinetic parameters | 2-Methyl-6-(4-methyl phenyl)hept-2-en-4-one | Phenol,2-methyl-5-(1,2,2-trimethyl cyclopentyl) | Deoxy-shikonin | 2-(3,7-Dimethyl-octa-2,6-dienyl)-1,4-dimethoxy-benzene | Ethyl cholate |
|---|---|---|---|---|---|
| Solubility in water | − 4.454 | − 4.496 | − 3.786 | − 5.761 | − 4.734 |
| Caco-permeability | 1.458 | 1.607 | 0.928 | 1.796 | 1.032 |
| Human intestinal absorption | 1.458 | 90.21 | 91.339 | 94.197 | 97.702 |
| Skin permeation | 1.458 | − 1.874 | − 3.084 | − 2.134 | − 4.057 |
| Substrate of P-glycoprotein | No | No | Yes | No | Yes |
| Permeation of blood–brain barrier | Yes | Yes | Yes | Yes | Yes |
| Gastrointestinal absorption (GI.) | High | High | High | High | High |
| Inhibitor of CYP1A2 | Yes | Yes | No | Yes | No |
| Inhibitor of CYP2C19 | No | No | Yes | Yes | No |
| Inhibitor of CYP2C9 | No | No | No | No | No |
| Inhibitor of CYP2D6 | No | No | No | No | No |
| Inhibitor of CYP3A4 | No | No | No | No | No |
| Total clearance (volume of plasma cleared of a drug) | 0.295 | 0.922 | 0.077 | 0.446 | 0.748 |
| Renal OCT2 (optical coherence tomography) substrate | No | No | No | No | No |
| AMES test | No | No | No | No | No |
| Hepatotoxicity | No | No | No | No | No |
| Maximum tolerated dose in human | 0.846 | 0.577 | 0.63 | 0.6 | − 0.596 |
| Acute oral rat toxicity (LD50) | 1.843 | 2.18 | 1.662 | 1.873 | 2.045 |
| Chronic rat oral toxicity | 1.11 | 1.273 | 2.117 | 2.445 | 0.141 |
| Skin sensititivity | Yes | Yes | No | Yes | No |
| Toxicity of T. pyriformis | 1.945 | 1.933 | 0.824 | 2.857 | 0.401 |
| Minnow toxicity | 0.005 | 0.238 | 1.341 | − 0.452 | 0.343 |
| hERG I inhibitor | No | No | No | No | No |
| hERG II inhibitor | No | No | No | Yes | No |