Table 1. Screened candidate compounds and their pharmacokinetic properties.
| Ligand name | Luteolin | Lig1 | Lig2 | Lig3 |
|---|---|---|---|---|
| Zinc15 ID | ZINC18185774 | ZINC111606147 | ZINC362643639 | ZINC96096545 |
| MW (g/mol) | 286.2 | 319.3 | 337.4 | 396.8 |
| Number of rings | 3 | 4 | 4 | 3 |
| Heavy atoms | 21 | 24 | 24 | 28 |
| Rotatable bonds | 1 | 3 | 4 | 4 |
| H-bond donors | 4 | 3 | 3 | 3 |
| H-bond acceptors | 6 | 5 | 4 | 5 |
| alogP o/w | 0.93 | 2.28 | 3.69 | 3.18 |
| b logS wat | -3.03 | -4.42 | -5.94 | -5.54 |
|
cBIPcaco-2 (nm/s) |
40.80 | 230.66 | 494.27 | 290.28 |
| dNumber of metabolites | 4 | 3 | 3 | 2 |
a Predicted logarithm of partitioning coefficient between octanol and water phases (range for 95% of drugs [23]: -2.0 to 6.0).
b Predicted logarithm solubility, with S in mol/dm3 (range for 95% of drugs [23]: -6.0 to 0.5).
c Predicted apparent Caco-2 cell rate permeability in nm/s (range for 95% of drugs [23]: < 5 low, > 100 high).
d Number of likely metabolic reactions during liver first-pass metabolism (range for 95% of drugs [23]: 1 to 8).