Table 4.
Pharmacokinetic and drug-likeness properties of selected ligands.
| S.N. | Name | No of rotatable bonds | TPSA1 | Consensus log P | LogS (ESOL2) | Drug-likeness (Lipinski's rule) |
|---|---|---|---|---|---|---|
| 1. | Acarbose | 9 | 321.17 Å | -6.22 | 2.13 | No (3 violations) |
| 2. | Balanophonin | 6 | 85.22 Å | 2.34 | -3.28 | Yes (0 violations) |
| 3. | Catunaregin | 2 | 57.15 Å | 2.09 | -2.88 | Yes (0 violations) |
| 4. | β-Sitosterol | 6 | 20.23 Å | 7.19 | -7.90 | Yes; (1 violations) |
| 5. | Medioresinol | 5 | 86.61 Å | 2.33 | -3.65 | Yes (0 violations) |
| 6. | Morindolide | 1 | 46.53 Å | 0.86 | -0.82 | Yes (0 violations) |
| 7. | Scopoletin | 1 | 59.67 Å | 1.52 | -2.46 | Yes (0 violations) |
TPSA: topological polar surface area; ESOL: estimated aqueous solubility; data source: https://www.swissadme.ch.