Table 1.
Physicochemical and pharmacokinetic properties of final compounds 8–16 and 19–26.
| Lipinski Parameters | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| MW a | HBA b | HBD c | LogP d | Violations | nROTB e | TPSA f | %ABS g | BBB h | GI ABS i | |
| 8 | 461.51 | 7 | 0 | 4.41 | 0 | 7 | 104.16 | 73.06 | No | Low |
| 9 | 479.5 | 8 | 0 | 4.18 | 1 | 7 | 104.16 | 73.06 | No | Low |
| 10 | 477.97 | 6 | 0 | 4.30 | 0 | 7 | 104.16 | 73.06 | No | Low |
| 11 | 477.97 | 6 | 0 | 4.47 | 0 | 7 | 104.16 | 73.06 | No | Low |
| 12 | 512.41 | 6 | 0 | 4.47 | 2 | 7 | 104.16 | 73.06 | No | Low |
| 13 | 522.42 | 6 | 0 | 4.59 | 2 | 7 | 104.16 | 73.06 | No | Low |
| 14 | 522.42 | 6 | 0 | 4.67 | 2 | 7 | 104.16 | 73.06 | No | Low |
| 15 | 459.52 | 7 | 1 | 4.21 | 0 | 7 | 124.39 | 66.08 | No | Low |
| 16 | 487.53 | 8 | 1 | 3.49 | 0 | 8 | 141.46 | 60.19 | No | Low |
| 19 | 437.49 | 6 | 1 | 3.63 | 0 | 8 | 102.55 | 73.62 | No | High |
| 20 | 455.48 | 7 | 1 | 4.02 | 0 | 8 | 102.55 | 73.62 | No | Low |
| 21 | 453.94 | 5 | 1 | 3.71 | 0 | 8 | 102.55 | 73.62 | No | High |
| 22 | 498.39 | 5 | 1 | 3.88 | 0 | 8 | 102.55 | 73.62 | No | Low |
| 23 | 498.39 | 5 | 1 | 3.87 | 0 | 8 | 102.55 | 73.62 | No | Low |
| 24 | 433.52 | 5 | 1 | 3.9 | 0 | 8 | 102.55 | 73.62 | No | High |
| 25 | 463.51 | 7 | 2 | 2.92 | 0 | 9 | 139.85 | 60.75 | No | Low |
| 26 | 413.49 | 6 | 0 | 3.81 | 0 | 7 | 102.99 | 73.46 | No | High |
a Molecular weight; b Hydrogen Bond Acceptor; c Hydrogen Bond Donor; d Partition Coefficient; e Number of rotable bonds; f Topological Polar Surface Area; g Absorption%; h Blood Brain Barrier; i Gastro-intestinal absorption.