Table 5 The ADMET properties including absorption, distribution, bioavailability, Lipinski violation and synthetic accessibility of investigated ligands.
Ligand | TPSA | ESOL Log S | Absorption | Metabolism | Lipinski #violations | SA | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
XLOGP3 | log Kp (cm/s) | GI Absorption | BBB | P-gp substrate | BA | CYP2C19 inhibitor | CYP2C9 inhibitor | CYP2D6 inhibitor | |||||
1 | 0 | -3.87 | 4.38 | -4.44 | Low | No | No | 0.55 | Yes | Yes | No | 1 | 4.51 |
2 | 0 | -3.05 | 4.17 | -4.17 | Low | Yes | No | 0.55 | No | No | No | 0 | 2.85 |
3 | 20.23 | -3.26 | 3.34 | -5.29 | High | Yes | No | 0.55 | No | No | No | 0 | 4.29 |
4 | 0 | -4.03 | 4.74 | -4.18 | Low | No | No | 0.55 | No | Yes | No | 1 | 4.55 |
5 | 0 | -3.5 | 4.57 | -3.89 | Low | Yes | No | 0.55 | No | Yes | No | 0 | 3.46 |
6 | 0 | -3.51 | 4.48 | -3.95 | Low | Yes | No | 0.55 | No | Yes | No | 1 | 4.44 |
7 | 0 | -3.31 | 4.16 | -4.18 | Low | Yes | No | 0.55 | No | Yes | No | 1 | 3.73 |
8 | 20.23 | -2.78 | 3.26 | -4.93 | High | Yes | No | 0.55 | No | No | No | 0 | 3.28 |
