Table 4.
In-silico predicted ADME properties of the designed active compounds.
| Compound | Mol. Wt. | Number of HBD | Number of HBA | MR | Log P o/w |
Log S (ESOL) |
Solubility (mg/ml) |
Lipinski Rule |
|---|---|---|---|---|---|---|---|---|
| A1 | 450.27 | 0 | 5 | 119.1 | 4.53 | −5.98 | 4.66e-04 | Yes; 0 violation |
| A2 | 431.83 | 1 | 6 | 116.02 | 3.52 | −5.25 | 2.41e-03 | Yes; 0 violation |
| A4 | 453.28 | 1 | 5 | 118.36 | 4.80 | −6.54 | 1.31e-04 | Yes; 0 violation |
| A5 | 434.9 | 2 | 6 | 115.37 | 3.66 | −5.80 | 6.89e-04 | Yes; 0 violation |
| A7 | 544.18 | 1 | 5 | 131.38 | 4.16 | −7.17 | 3.70e-05 | Yes; 1 violation: MW > 500 |
| A8 | 525.74 | 2 | 6 | 128.40 | 3.17 | −6.43 | 1.96e-04 | Yes; 1 violation: MW > 500 |
| A9 | 554.74 | 1 | 7 | 135.20 | 3.92 | −6.63 | 1.29e-04 | Yes; 1 violation: MW > 500 |
| A11 | 446.84 | 2 | 6 | 120.70 | 2.86 | −5.52 | 1.35e-03 | Yes; 0 violation |
| A12 | 475.84 | 1 | 7 | 127.50 | 2.26 | −5.72 | 8.99e-04 | Yes; 0 violation |
| A20 | 432.47 | 0 | 4 | 131.48 | 3.18 | −5.78 | 7.14e-04 | Yes; 0 violation |
| A38 | 341.41 | 1 | 2 | 102.48 | 3.18 | −4.52 | 1.04e-02 | Yes; 0 violation |
| A40 | 427.31 | 1 | 4 | 111.50 | 3.89 | −5.58 | 1.12e-03 | Yes; 0 violation |
Mol. Wt.: Molecular weight, HBD: Hydrogen bond donor, HBA: Hydrogen bond acceptor, MR: Molar Refractivity. Log Po/w: Octanol/water partition coefficient, Log S: Aqueous solubility.