Table 2.
Physiochemical, Drug-likeness, water solubility properties, Medicinal chemistry and toxicity of Oseltamivir, Favipiravir and Hydroxychloroquine.
| Name of Ligand | Oseltamivir | Favipiravir | Hydroxychloroquine |
|---|---|---|---|
| Physiochemical Properties | |||
| Molecular Formula | C16H28N2O4 | C5H4FN3O2 | C18H26ClN3O |
| Molecular Weight | 312.40 g/mol | 157.10 g/mol | 335.87 g/mol |
| Hydrogen Bond Donor Count | 2 | 2 | 2 |
| Hydrogen Bond Acceptor Count | 5 | 4 | 3 |
| Topological Polar Surface Area | 90.65 Å2 | 88.84 Å2 | 48.39 Å2 |
| Fraction CSP3 | 0.70 | 0 | 0.50 |
| Water Solubility | |||
| Log S (SILICOS-IT) | -2.47 | -1.42 | -6.35 |
| Class | soluble | Soluble | Poorly soluble |
| Solubility | 1.05e+00 mg/ml; 3.37e-03 mol/l | 6.04e+00 mg/ml; 3.85e-02 mol/l | 1.50e-04 mg/ml; 4.46e-07 mol/l |
| Drug Likeness | |||
| Lipinski Rule | Yes; 0 violation | Yes; 0 violation | Yes; 0 violation |
| Ghose Filter | Yes | No; 4 violations:MW < 160, WLOGP < -0.4, MR < 40, #atoms<20 | Yes |
| Veber (GSK) Rule | Yes | Yes | Yes |
| Egan (phatmacial) Filter | Yes | Yes | Yes |
| Muegge (Bayer) Filter | Yes | No; 1 violation:MW < 200 | Yes |
| Bioavailability (Abbott) Score | 0.55 | 0.55 | 0.55 |
| Medicinal Chemistry | |||
| PAINS (Pan Assey Interference Structures) | 0 alert | 0 alert | 0 alert |
| Brenk | 1 alert: phosphor | 0 alert | 0 alert |
| Leadlikeness | No; 1 violation:Rotors>7 | No; 1 violation:MW < 250 | No; 2 violations:Rotors>7, XLOGP3>3.5 |
| Synthetic accessibility | 4.449 | 2.08 | 2.82 |
| Toxicity | |||
| Cyto-toxicity | No | No | No |
| MRTD(mg/day) | 165 | 170 | 478 |