Table 3.
Predicted ADME parameters; drug-likeness, pharmacokinetic and physicochemical properties of the 8 synthesized compounds with the highest Molecular Simulation scores and two FDA-approved drugs using SWISSADME server.
| Com'd Name | MolecularFormula | MolecularWeight (g/mol) | Lipophilicity(iLOGP) | WaterSolubility | GITAbsorption | BBBPermeability | BioavailabilityScore | Syntheticaccessibility | DrugLikeness (Lipinski) |
|---|---|---|---|---|---|---|---|---|---|
| 7b | C25H24BrN5OS | 522.46 | 4.53 | Poor | Low | No | 0.17 | 4.15 | No (2) |
| 7h | C25H23Cl2N5OS | 512.45 | 4.70 | Poor | Low | No | 0.17 | 4.11 | No (2) |
| 7i | C25H24BrN5O2S | 538.46 | 4.42 | Poor | Low | No | 0.55 | 4.24 | Yes (1) |
| 7k | C25H24N6O3S | 488.56 | 3.56 | Poor | Low | No | 0.55 | 4.22 | Yes |
| 8d | C25H23Cl2N5OS | 512.45 | 4.70 | Poor | Low | No | 0.17 | 4.15 | No (2) |
| 8f | C25H23ClN6O3S | 523.01 | 4.03 | Poor | Low | No | 0.55 | 4.22 | Yes (1) |
| 8 g | C26H26ClN5OS | 492.04 | 4.93 | Poor | Low | No | 0.55 | 4.26 | Yes (1) |
| 8h | C27H28ClN5O3S | 538.06 | 5.11 | Poor | Low | No | 0.55 | 4.43 | Yes (1) |
| MLN-4760 | C19H23Cl2N3O4 | 428.31 | 2.62 | Soluble | High | No | 0.55 | 3.73 | Yes |
| CFZ | C25H27N9O8S2 | 645.67 | 0.81 | Soluble | Low | No | 0.11 | 5.59 | No (2) |