Research Article
Nigella sativa Oil Improves Motor Skill Learning of Albino Mice: In Vivo and In Silico Investigations
Table 3
Pharmacokinetic profile and toxicity prediction of the selected compounds.
| Parameter | Thymoquinone | Carvacrol | Thymohydroquinone | p-Cymene | t-Anethole |
| Absorption | Water solubility (log mol/L) | −1.594 | −2.043 | −2.007 | −4.081 | −2.936 | Caco-2 permeability (log Papp, cm/s) | 1.344 | 1.52 | 1.066 | 1.527 | 1.669 | HIA (%) | 98.531 | 91.806 | 91.659 | 93.544 | 95.592 | Bios (from SwissADME) (bioavailabilty score) | 0.55 | 0.55 | 0.55 | 0.55 | 0.55 | Skin permeability (logKp cm/s) | −2.533 | −1.644 | −2.949 | −1.192 | −1.139 |
| Distribution | VDss (human) (logL/kg) | −0.034 | 0.451 | 0.33 | 0.697 | 0.343 | BBB permeability (logBB) | 0.372 | 0.383 | 0.339 | 0.478 | 0.529 | BBB permeability (SwissADME) | Yes | Yes | Yes | Yes | Yes |
| Metabolism | CYP2D6 substrate | No | No | No | No | No | CYP3A4 substrate | No | No | No | No | No | CYP1A2 inhibitor | No | Yes | Yes | Yes | Yes | CYP2C19 inhibitor | No | No | No | No | No | CYP 2C9 inhibitor | No | No | No | No | No | CYP 2D6 inhibitor | No | No | No | No | No | CYP 3A4 inhibitor | No | No | No | No | No |
| Excretion | Total clearance | 0.225 | 0.207 | 0.28 | 0.239 | 0.268 | Renal OCT2 substrate | No | No | No | No | No |
| Toxicity assays | Ames toxicity | No | No | No | No | No | Oral rat acute toxicity (LD50, in mol/kg) | 1.68 | 2.251 | 2.201 | 1.827 | 1.798 |
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