Table 2.
In silico logP and ADME analysis.
| Compounds | MW | logP | tPSA | nON | nOHNH | Vio | MV |
|---|---|---|---|---|---|---|---|
| 2 | 340.25 | 2.55 | 36.44 | 4 | 0 | 0 | 250.19 |
| 3 | 302.36 | 2.51 | 86.19 | 7 | 0 | 0 | 257.20 |
| 5a | 358.43 | 0.93 | 87.39 | 8 | 1 | 0 | 305.57 |
| 5b | 386.48 | 1.41 | 87.39 | 8 | 1 | 0 | 339.19 |
| 5c | 434.52 | 2.51 | 87.39 | 8 | 1 | 0 | 377.09 |
| 5d | 510.62 | 4.17 | 87.39 | 8 | 1 | 1 | 448.11 |
| 5e | 400.46 | 1.80 | 93.46 | 9 | 0 | 0 | 342.10 |
| 5f | 531.67 | 2.99 | 97.88 | 10 | 0 | 1 | 452.13 |
| 5g | 531.67 | 3.74 | 97.88 | 10 | 0 | 1 | 452.13 |
| 5h | 545.70 | 4.12 | 97.88 | 10 | 0 | 1 | 468.94 |
| 5i | 593.74 | 5.01 | 97.88 | 10 | 0 | 2 | 506.98 |
| 5j | 507.67 | 4.34 | 80.05 | 8 | 0 | 1 | 417.66 |
| 5k | 490.62 | 3.59 | 95.84 | 9 | 1 | 0 | 411.93 |
| 5l | 487.55 | 2.14 | 106.23 | 10 | 0 | 0 | 408.89 |
| 6a | 444.47 | 1.49 | 119.77 | 11 | 0 | 1 | 369.83 |
| 6b | 472.53 | 2.24 | 119.77 | 11 | 0 | 1 | 403.43 |
| Doxorubicin | 543.52 | 0.57 | 206.08 | 12 | 7 | 3 | 459.18 |
MW: Molecular weight; logP: log octanol/water partition coefficient; tPSA: Total Polar Surface Area; nON: number of Hydrogen acceptors; nOHNH: number of Hydrogen donors and MV: Molecular Volume; Vio: Violation number Lipinski’s rule.