Table 6.
Prediction of physico-chemical parameters of L28, L30, and nortriptyline ligands based on Lipinski, Egan, Veber, Ghose, and Muegge regulations.
| Ligands number | Physical and chemical properties |
Lipinski violations | Veber violations | Egan violations | Ghose violations | Muegge violations | |||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Molecular weight (g/mol) | Molar refractive index | Rotatable bonds Number | Log P (Octanol/Water) | Hydrogen Bond acceptors |
H-bond donors Number | ||||||
| Threshold | MW ≤ 500 | 40≤ MR ≤ 130 | <10 | <5 | ≤10 | <5 | Yes/No | Yes/No | Yes/No | Yes/No | Yes/No |
| L28 | 448.47 | 124.97 | 4 | 3.35 | 6 | 0 | Yes | Yes | Yes | Yes | Yes |
| L30 | 423.44 | 120.78 | 4 | 3.23 | 5 | 0 | Yes | Yes | Yes | Yes | Yes |
| Nortriptyline | 263.38 | 86.06 | 3 | 3.22 | 1 | 1 | Yes | Yes | Yes | Yes | No |