Table 2. ADME/T Scores of the Best and Common Ligand Against Topoisomerase IIα (5GWK) and p53-MDM2 Protein-Protein Interacting Cavity (4OQ3) Compared with Doxorubicin.
| s.no | PubChem ID | QP logs | CIQP logs | QPlogHERG | QPPCaco | QPlogBB | QPPMDCK | mol_MW | rule of five | dipole | SASA | FOSA | FISA | PISA |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 36462 | –3.405 | –5.392 | –4.639 | 205.123 | –1.562 | 89.273 | 588.564 | 0 | 6.905 | 770.321 | 505.761 | 177.569 | 86.99 |
| 2 | 31703 | –2.433 | –4.022 | –6.061 | +2.557 | –2.917 | 0.864 | 543.526 | 0 | 6.443 | 777.114 | 316.979 | 314.779 | 145.357 |
| 3 | 5056 | –2.803 | –3.396 | –5.333 | 277.019 | –1.293 | 123.56 | 228.247 | 0 | 3.328 | 482.183 | 14.572 | 163.808 | 303.803 |
| ADME/T permissible range | –6–(−0.5) | –6.5–(−0.5) | below (−5) | <25 poor >500 great | –3–(−1.2) | <25 poor >500 great | 130–725 | closet to 5 | 1–12.5 | 300–1000 | 0–750 | 7–330 | 0–450 | |