QSAR profiles of the title compounds (8a–g and 9a–d)a.
| Com. | Lipinski Assets | Veber Assets | Other Assets | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MW | HD | HA | log P | MR | L Vio. | TPSA | RB | V Vio. | HP | VV | D | Solu. | |
| Rule | <500 | <5 | <10 | <5 | <100 | <1 | <140 | <10 | <1 | 5–20 | 100–300 | 1–2 | −1 to −5 |
| 8a | 370.0 | 4 | 6 | 2.80 | 53.62 | 0 | 130.44 | 5 | 0 | 16 | 140.6 | 1.62 | −1.23 |
| 8b | 326.4 | 5 | 6 | 2.10 | 94.10 | 0 | 120.36 | 5 | 0 | 19 | 288.6 | 1.44 | −3.45 |
| 8c | 388.1 | 5 | 6 | 1.89 | 97.24 | 0 | 115.42 | 5 | 0 | 19 | 246.6 | 1.30 | −4.18 |
| 8d | 431.0 | 5 | 6 | 1.62 | 91.32 | 0 | 110.08 | 6 | 0 | 17 | 244.8 | 1.28 | −4.66 |
| 8e | 296.4 | 5 | 6 | 1.05 | 90.72 | 0 | 108.46 | 6 | 0 | 19 | 238.4 | 1.26 | −4.10 |
| 8f | 338.3 | 5 | 6 | 1.44 | 93.14 | 0 | 101.88 | 6 | 0 | 18 | 224.5 | 1.36 | −3.98 |
| 8g | 401.1 | 5 | 6 | 2.04 | 93.58 | 0 | 100.05 | 6 | 0 | 18 | 278.9 | 1.40 | −3.76 |
| 9a | 269.1 | 5 | 6 | 1.30 | 92.77 | 0 | 103.84 | 5 | 0 | 18 | 268.1 | 1.14 | −4.22 |
| 9b | 363.0 | 4 | 6 | 3.02 | 63.78 | 0 | 132.56 | 6 | 0 | 13 | 122.6 | 1.50 | −1.02 |
| 9c | 312.0 | 5 | 6 | 1.88 | 95.62 | 0 | 120.64 | 6 | 0 | 17 | 280.4 | 1.12 | −4.66 |
| 9d | 283.1 | 5 | 6 | 3.72 | 60.14 | 0 | 138.60 | 5 | 0 | 11 | 128.0 | 1.58 | −1.56 |
| Celecoxib | 381.3 | 4 | 5 | 2.89 | 46.23 | 0 | 128.42 | 5 | 0 | 9 | 132.7 | 1.66 | 0.18 |
a
MW: molecular weight; HD: hydrogen bond donors; HA: hydrogen bond acceptors; log P: octanol to water partition coefficient; MR: molecular refractivity (cm3 mol−1); L Vio: Lipinski violations; TPSA: total polar surface area; RB: number of rotatable bonds; V Vio: Veber violations; HP: number of hydrophobic atoms; VV: van der Waals volume; D: density (g cm3); Solu.: solubility.