Table 7.
Physicochemical properties, lipophilicity, water solubility, pharmacokinetics, drug-likeness, and bioactivity score of best five compounds from zinc database.
| Physicochemical properties | Best five molecules from ZINC database against nsP3 of CHIKV |
||||
|---|---|---|---|---|---|
| ZINC13943005 | ZINC08680620 | ZINC11790332 | ZINC00793735 | ZINC01158015 | |
| Log S | -5.74 | -4.96 | -4.99 | -5.03 | -5.51 |
| Heavy atoms | 36 | 33 | 36 | 33 | 36 |
| MW (g/mol) | 486.65 | 472.51 | 496.62 | 473.49 | 495.60 |
| No. of rotational bonds | 17 | 6 | 15 | 6 | 9 |
| No. H-bond acceptors | 2 | 6 | 5 | 7 | 4 |
| Num. H-bond donors | 4 | 1 | 2 | 1 | 1 |
| Log Po/w (iLOGP) | 3.95 | 3.48 | 3.84 | 3.34 | 3.84 |
| GPCR ligand | 0.24 | -0.11 | 0.05 | -0.17 | -0.47 |
| Lipinski | Yes; 0 violation | Yes; 0 violation | Yes; 0 violation | Yes; 0 violation | Yes; 0 violation |
| Log Kp in cm/s | -5.17 | -6.78 | -6.16 | -6.71 | -6.26 |
| TPSA (Å2) | 83.98 | 83.18 | 101.55 | 96.07 | 105.42 |
| % ABS | 80.02 | 80.30 | 73.96 | 75.85 | 72.63 |
| Bioavailability Score | 0.55 | 0.55 | 0.55 | 0.55 | 0.55 |
| Synthetic accessibility | 3.26 | 3.57 | 4.21 | 3.54 | 3.79 |
| Physiochemical space for oral bioavailability |  |
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