Molecule | Rotatable bonds | H-bond acceptors | H-bond donors | MR | TPSA | MLOGP | ESOL solubility (mol/l) | GI absorption | BBB permeant | Pgp substrate | Lipinski violations | PAINS alerts |
---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | 4 | 2 | 1 | 59.52 | 56.13 | 0.89 | 9.14E−03 | High | Yes | No | 0 | 1 |
2 | 5 | 2 | 1 | 110.76 | 89.3 | 1.92 | 7.26E−06 | High | No | No | 0 | 1 |
3 | 5 | 3 | 1 | 111 | 101.74 | 1.4 | 4.85E−05 | High | No | No | 0 | 1 |
4 | 6 | 2 | 2 | 100.61 | 106.96 | 1.82 | 2.07E−05 | High | No | No | 0 | 1 |
5 | 7 | 2 | 3 | 116.88 | 115.7 | 1.99 | 4.49E−06 | High | No | No | 0 | 1 |
6 | 8 | 2 | 3 | 136.56 | 115.7 | 2.83 | 1.69E−07 | Low | No | No | 0 | 1 |
7 | 9 | 3 | 3 | 122.77 | 124.93 | 2.22 | 1.97E−06 | Low | No | No | 0 | 1 |
8a | 5 | 2 | 1 | 94.1 | 56.13 | 2.61 | 5.67E−05 | High | Yes | No | 0 | 1 |
8b | 6 | 3 | 1 | 95.62 | 65.36 | 2.05 | 9.74E−05 | High | Yes | No | 0 | 1 |
8c | 5 | 2 | 1 | 94.14 | 56.13 | 2.88 | 2.91E−05 | High | Yes | No | 0 | 1 |
8d | 10 | 4 | 2 | 134.42 | 94.46 | 2.53 | 2.80E−06 | High | No | No | 0 | 1 |
8e | 11 | 5 | 2 | 135.95 | 103.69 | 2.01 | 4.69E−06 | High | No | No | 0 | 1 |
8f | 10 | 4 | 2 | 134.47 | 94.46 | 2.8 | 1.42E−06 | High | No | No | 0 | 1 |
9a | 3 | 3 | 1 | 110.48 | 98.84 | 2.11 | 4.61E−05 | High | No | No | 0 | 1 |
9b | 4 | 4 | 1 | 112.01 | 108.07 | 1.58 | 7.93E−05 | High | No | No | 0 | 1 |
9c | 3 | 3 | 1 | 110.53 | 98.84 | 2.37 | 2.36E−05 | High | No | No | 0 | 1 |
9d | 8 | 5 | 2 | 150.81 | 137.17 | 2.03 | 3.48E−06 | Low | No | No | 1 | 1 |
9e | 9 | 6 | 2 | 152.33 | 146.4 | 1.53 | 5.83E−06 | Low | No | No | 1 | 1 |
9f | 8 | 5 | 2 | 150.85 | 137.17 | 2.3 | 1.76E−06 | Low | No | No | 1 | 1 |