TABLE 3.
Prediction of physicochemical properties of parent thymol and compound 3i.
| Parameter | Thymol | 3i |
|---|---|---|
| Molecular formula | C10H14O | C18H25N3O3 |
| Molecular weight (g/mol) | 150.100 | 331.190 |
| H-bond acceptors | 1 | 4 |
| H-bond donors | 1 | 4 |
| TPSA (Å2) | 20.23 | 94.44 |
| Log Po/w (iLOGP) | 2.32 | 2.59 |
| Solubility (mg/mL) | 9.74e−02 | 1.36e−01 |
| Drug-likeness Lipinski (violation) | Yes (0) | Yes (0) |
| Drug-likeness Ghose | No (1) | Yes |
| Drug-likeness Veber | Yes | Yes |
| Drug-likeness Egan | Yes | Yes |
| Drug-likeness Muegge (violation) | No (2) | Yes (0) |
| Lead-likeness | No | Yes |
| Bioavailability score | 0.55 | 0.55 |
| GI absorption | High | High |
| BBB permeation | Yes | No |