Table 3.
The calculated physicochemical and ADME properties of quinolines
| molecule | mol_MW | QPlogSa | QPlogPo/wb | PercentHuman OralAbsorptionc | QPlogHERGd | QPPCacoe | QPlogBBf |
|---|---|---|---|---|---|---|---|
| 4a | 279.295 | -3.689 | 3.252 | 89.836 | -3.443 | 281.83 | -0.515 |
| 4b | 297.285 | -3.979 | 3.513 | 91.648 | -3.225 | 292.199 | -0.383 |
| 4c | 295.294 | -3.393 | 2.562 | 76.868 | -3.228 | 89.377 | -1.046 |
| 4d | 295.294 | -3.393 | 2.562 | 76.868 | -3.228 | 89.377 | -1.046 |
| 4e | 293.321 | -4.191 | 3.586 | 92.074 | -3.297 | 292.192 | -0.517 |
| 4f | 325.32 | -3.683 | 2.7 | 78.382 | -3.108 | 97.856 | -1.094 |
| 4g | 325.32 | -3.455 | 2.713 | 81.164 | -2.991 | 138.582 | -0.915 |
| 4h | 339.347 | -4.671 | 3.454 | 91.523 | -3.254 | 300.636 | -0.644 |
| 5a | 265.311 | -3.636 | 3.303 | 100 | -5.241 | 3929.986 | -0.056 |
| 5b | 283.301 | -3.982 | 3.526 | 100 | -5.125 | 3929.909 | 0.053 |
| 5c | 281.31 | -3.369 | 2.562 | 100 | -5.127 | 1202.102 | -0.612 |
| 5d | 281.31 | -3.369 | 2.562 | 100 | -5.127 | 1202.158 | -0.612 |
| 5e | 311.321 | -3.848 | 3.374 | 90.834 | -3.267 | 1292.182 | -0.574 |
| 6a | 295.337 | -3.868 | 3.395 | 100 | -5.176 | 3929.953 | -0.128 |
| 6b | 311.31 | -3.976 | 3.452 | 100 | -5.164 | 3929.957 | -0.112 |
| 6c | 307.337 | -3.619 | 2.692 | 100 | -5.026 | 1279.208 | -0.666 |
| 6d | 353.363 | -4.084 | 3.507 | 100 | -5.167 | 3929.958 | -0.198 |
a
Predicted aqueous solubility(acceptable rang: –6.5 – 0.5);
b
Predicted octanol/water partition coefficient (acceptable rang: -2.0–6.5);
c
Predicted human oral absorption on 0-100% scale (acceptable rang: <25% is poor, >80% is high);
d
Predicted IC50 value for blockage of HERG K+ channels (concern below -5);
e
Predicted Caco-2 cell permeability in nm/s (acceptable rang: <25 is poor, >500 is great);
f
Predicted brain/blood partition coefficient (concern value is -3.0 to -1.2