Table 6.
Physiochemical properties, lipophilicity, water solubility, pharmacokinetics, drug-likeness, and bioactivity score of the designed best five compounds against nsp3 of CHIKV.
| Property | Screened best five molecules from designed compounds against nsP3 of CHIKV |
||||
|---|---|---|---|---|---|
| 178 | 53 | 140 | 173 | 124 | |
| Log S | -3.54 | -4.51 | -3.75 | -4.97 | -3.75 |
| Heavy atoms | 28 | 31 | 29 | 30 | 29 |
| MW (g/mol) | 378.30 | 486.27 | 394.29 | 433.36 | 394.29 |
| No. of rotational bonds | 2 | 5 | 2 | 3 | 2 |
| No. H-bond acceptors | 6 | 6 | 7 | 7 | 7 |
| Num. H-bond donors | 1 | 1 | 2 | 1 | 2 |
| Log Po/w (iLOGP) | 1.61 | 2.69 | 1.51 | 2.57 | 1.09 |
| GPCR ligand | -0.21 | -0.18 | -0.22 | -0.00 | -0.21 |
| Lipinski | Yes, 0 violation | Yes,0 violation | Yes,1 violation: N or O > 10 | Yes,0 violation | Yes,1 violation: N or O > 10 |
| Log Kp in cm/s | -7.56 | -7.59 | -7.51 | -6.55 | -7.51 |
| TPSA (Å2) | 135.82 | 108.46 | 156.05 | 115.30 | 156.05 |
| % ABS | 62.14 | 71.58 | 55.16 | 69.22 | 55.16 |
| Bioavailability Score | 0.55 | 0.55 | 0.55 | 0.55 | 0.55 |
| Synthetic accessibility | 4.15 | 4.47 | 4.21 | 4.17 | 4.19 |
| Physiochemical space for oral bioavailability |  |
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