Table 2.
Computed drug-like properties for the most active ChEs-MAO B inhibitors.
| Entry | MW a | TPSA (Å2) a | HBA a | HBD a | cLogP b | BBB c | RO5 violation a |
|---|---|---|---|---|---|---|---|
| 6 | 339.34 | 69.93 | 6 | 1 | 2.89 | + | 0 |
| 8 | 374.23 | 51.47 | 4 | 1 | 3.80 | + | 0 |
| 9 | 313.32 | 51.47 | 5 | 1 | 3.08 | + | 0 |
| 16 | 398.88 | 45.92 | 5 | 0 | 3.53 | + | 0 |
| 20 | 357.83 | 51.47 | 4 | 1 | 4.69 | + | 0 |
a MW: molecular weight; TPSA: topological polar surface area; HBA: number of hydrogen bond acceptors; HBD: number of hydrogen bond donors; RO5: violation of Lipinsky’s rule of 5. Properties computed with SwissADME web tool. b Estimated with ACD/Labs 9.04. c BBB penetration predicted with the BOILED-Egg method through the free web-tools available at http://www.swissadme.ch.