Table 3.
Calculated molecular properties and drug-likeness parameters of the designed 1,2,4-trioxane derivatives CC1–CC15
| Compounds code | Molecular properties and Lipinski’s parameters | DL score | |||||||
|---|---|---|---|---|---|---|---|---|---|
| ALogP | MW | nAR | nHBA | nHBD | nR | nRB | Mol. PSA | ||
| CC1 | 4.241 | 392.376 | 3 | 5 | 0 | 4 | 5 | 61.83 | 0.55 |
| CC2 | 4.447 | 410.367 | 3 | 5 | 0 | 4 | 5 | 61.83 | 0.55 |
| CC3 | 4.990 | 471.273 | 3 | 5 | 0 | 4 | 5 | 61.83 | 0.55 |
| CC4 | 4.728 | 406.403 | 3 | 5 | 0 | 4 | 5 | 61.83 | 0.55 |
| CC5 | 3.999 | 408.376 | 3 | 6 | 1 | 4 | 5 | 82.06 | 0.55 |
| CC6 | 4.906 | 426.822 | 3 | 5 | 0 | 4 | 5 | 61.83 | 0.55 |
| CC7 | 4.136 | 437.374 | 3 | 7 | 0 | 4 | 6 | 107.65 | 0.55 |
| CC8 | 3.999 | 408.376 | 3 | 6 | 1 | 4 | 5 | 82.06 | 0.55 |
| CC9 | 4.728 | 406.403 | 3 | 5 | 0 | 4 | 5 | 61.83 | 0.55 |
| CC10 | 4.906 | 426.822 | 3 | 5 | 0 | 4 | 5 | 61.83 | 0.55 |
| CC11 | 4.990 | 471.273 | 3 | 5 | 0 | 4 | 5 | 61.83 | 0.55 |
| CC12 | 4.136 | 437.374 | 3 | 7 | 0 | 4 | 6 | 107.65 | 0.55 |
| CC13 | 4.906 | 426.822 | 3 | 5 | 0 | 4 | 5 | 61.83 | 0.55 |
| CC14 | 4.728 | 406.403 | 3 | 5 | 0 | 4 | 5 | 61.83 | 0.55 |
| CC15 | 4.99 | 471.273 | 3 | 5 | 0 | 4 | 5 | 61.83 | 0.55 |
LogP – log of octanol/water partition coefficient; MW – molecular weight; nAR – nNumber of aromatic ring(s); nHBA – number of hydrogen bond acceptor(s); nHBD – number of hydrogen bond donor(s); nR – nNumber of ring(s); nRotB – number of rotable bond(s); Mol. PSA – molecular polar surface area