Table 5.
In silico physicochemical (drug-likeliness) properties of the synthesized compounds 5a–j with reference ligand CL2.
| Lig_ID | %ABS (<100%) | MW (<500) | LogP (<5) | PSA (<150) | n-RotB (<10) | n-RigB (<25) | HBD (<5) | HBA (<10) | RatioH/C (<1) | Toxicity |
|---|---|---|---|---|---|---|---|---|---|---|
| 5a | 78.64 | 252.3 | 2.64 | 87.72 | 1 | 17 | 2 | 2 | 0.357 | Non Toxic |
| 5b | 78.64 | 286.7 | 3.29 | 87.72 | 1 | 17 | 2 | 2 | 0.428 | Non Toxic |
| 5c | 78.64 | 270.3 | 2.78 | 87.72 | 1 | 17 | 2 | 2 | 0.428 | Non Toxic |
| 5d | 75.55 | 282.3 | 2.65 | 96.95 | 2 | 17 | 2 | 3 | 0.4 | Non Toxic |
| 5e | 71.76 | 268.3 | 2.34 | 108 | 1 | 17 | 3 | 3 | 0.428 | Non Toxic |
| 5f | 68.57 | 298.3 | 2.35 | 117.2 | 2 | 17 | 3 | 4 | 0.466 | Non Toxic |
| 5g | 72.37 | 312.3 | 2.65 | 106.2 | 3 | 17 | 2 | 4 | 0.437 | Non Toxic |
| 5h | 62.93 | 297.3 | 3.07 | 127.7 | 2 | 18 | 2 | 4 | 0.571 | Non Toxic |
| 5i | 78.64 | 258.3 | 2.7 | 116 | 1 | 16 | 2 | 3 | 0.5 | Non Toxic |
| 5j | 75.55 | 358.4 | 4.22 | 96.95 | 4 | 23 | 2 | 3 | 0.5 | Non Toxic |
| CL2 | 75 | 252.3 | 2.64 | 87.72 | 1 | 17 | 2 | 2 | 0.357 | Non Toxic |
% ABS: Percent absorption, MW: molecular weight, LogP: logarithm of partition coefficient of compound between n-octanol and water, PSA: Polar surface area, n-Rot Bond: number of rotatable bonds, n-Rig Bond: number of rigid bonds, HBA: hydrogen bond acceptors and HBD: hydrogen bond donor.