Table 3.
Physicochemical descriptor calculated by the SwissADME simulation.
| Comp. | MW a | MlogP b | nHBA c | nHBD d | nRB e | TPSA (Å2) f |
|---|---|---|---|---|---|---|
| 3a | 198.22 | 1.70 | 2 | 0 | 3 | 34.89 |
| 7a | 363.29 | 3.57 | 1 | 0 | 8 | 25.88 |
| 7b | 391.35 | 4.02 | 1 | 0 | 10 | 25.88 |
| 7c | 419.40 | 4.45 | 1 | 0 | 12 | 25.88 |
| 3b | 214.22 | 1.12 | 3 | 1 | 3 | 55.12 |
| 8a | 379.29 | 2.99 | 2 | 1 | 8 | 46.11 |
| 8b | 407.34 | 3.44 | 2 | 1 | 10 | 46.11 |
| 8c | 435.40 | 3.87 | 2 | 1 | 12 | 46.11 |
a Molecular weight; b calculated lipophillicity (MLog Po/w); c number of hydrogen bond acceptors; d number of hydrogen bond donors; e number of rotatable bonds; f topological polar surface area.