Table 2.
The physicochemical, pharmacokinetic, and pharmacodynamic properties of the molecules with the top 6 docking scores retrieved from SwissADME and Protox-II.
| Parameters | Nigelladine A | Kaempferol | Nigellidine | Nigellidine sulphate | Dithymoquinone | Nigelladine B |
|---|---|---|---|---|---|---|
| MW (g/mol) | 283.41 | 286.24 | 294.35 | 374.41 | 328.40 | 283.41 |
| TPSA (Å2) | 29.43 | 111.13 | 47.16 | 103.85 | 68.28 | 29.43 |
| MLogP | 3.32 | −0.03 | 2.39 | 2.17 | 1.74 | 3.32 |
| LogS (ESOL) | −3.11 | −3.31 | −3.95 | −4.51 | −3.05 | −3.11 |
| ESOL class | Soluble | Soluble | Soluble | Moderately soluble | Soluble | Soluble |
| GI absorption | High | High | High | High | High | High |
| Bioavailability score | 0.55 | 0.55 | 0.55 | 0.55 | 0.55 | 0.55 |
| BBB permeant | Yes | No | Yes | No | Yes | Yes |
| P-gp substrate | No | No | Yes | Yes | No | No |
| Lipinski vio | 0 | 0 | 0 | 0 | 0 | 0 |
| Ghose vio | 0 | 0 | 0 | 0 | 0 | 0 |
| LD50 (mg/kg) | 900 | 3919 | 1000 | 1000 | 2300 | 900 |
| Toxicity class | 4 | 5 | 4 | 4 | 5 | 4 |
MW: molecular weight; TPSA: topological polar surface area; MLogP: lipophilicity; LogS (ESOL): water solubility; ESOL class: water solubility class; GI absorption: gastrointestinal absorption; bioavailability score: Abbott bioavailability score; BBB permeant: blood-brain barrier permeability; P-gp substrate: interaction with P-glycoprotein; Lipinski Vio: number of violations of Lipinski's rule of five; Ghose Vio: number of violations of Ghose's rule; LD50 (mg/kg): lethal dose 50; toxicity class: class based on LD50 value.