TABLE 4.
Theoretical ADME properties for lead compounds
| Compound | Molinspiration calculationsa |
Osiris calculations |
|||||||
|---|---|---|---|---|---|---|---|---|---|
| MW | miLogP | TPSA | nON | nOHNH | NV | Vol | Drug likeness | Drug score | |
| 1h | 215.1 | 1.2 | 49.8 | 3 | 0 | 0 | 151.7 | −6.8 | 0.5 |
| 2d | 510.0 | 5.8 | 0.00 | 0 | 0 | 2 | 253.2 | −7.5 | 0.1 |
| 2e | 422.2 | 3.6 | 61.4 | 6 | 0 | 0 | 278.1 | −8.0 | 0.1 |
| Edelfosine | 523.7 | 0.7 | 77.1 | 7 | 0 | 1 | 550.9 | −58.2 | 0.3 |
a
MW, molecular weight; miLogP, octanol-water partition coefficient; TPSA, topological polar surface area; nON, hydrogen bond acceptors; nOHNH, hydrogen bond donors; NV, number of violations; Vol, volume.