Table 2. Assessment of drug-like properties of the lead molecules and fumarate as verified by Qikprop (Schrodinger 9.0).
| Ligand IDsa | MWb | HDc | HAd | QPlogPo/we | QPlogSf | QPlogHERGg | QPPCacoh | Percent human oral absorptioni | QPlogKhsaj |
| 3871163 | 196.2 | 3.8 | 8.3 | −1.3 | −0.4 | −2.9 | 89.1 | 54.2 | −1.1 |
| 3830878 | 180.2 | 5.0 | 8.3 | −1.7 | −0.8 | −2.5 | 106.9 | 53.3 | −0.9 |
| 10436 | 154.2 | 3.0 | 6.0 | −0.9 | −1.1 | −3.3 | 125.6 | 59.5 | −0.8 |
| 967474 | 133.2 | 2.0 | 4.0 | −2.0 | −0.4 | −1.4 | 41.9 | 44.1 | −0.9 |
| 2036492 | 174.2 | 1.0 | 4.0 | 1.2 | −1.7 | −1.5 | 74.8 | 67.7 | −0.7 |
| 3606295 | 150.1 | 4.0 | 8.5 | −1.7 | −0.9 | −2.1 | 192.4 | 57.7 | −0.8 |
| 3830875 | 180.2 | 5.0 | 8.3 | −1.7 | −0.7 | −2.7 | 106.4 | 53.3 | −0.9 |
| 5177572 | 136.1 | 2.0 | 4.5 | −0.6 | −2.3 | −2.9 | 166.7 | 63.5 | −0.7 |
| Fumarate | 114.1 | 2.0 | 4.0 | −0.3 | −0.2 | 0.8 | 4.1 | 36.5 | −1.2 |
a
Ligand IDs are of the Maybridge, NCI, FDA ligand databases.
b
Molecular weight (<500 Da).
c
Hydrogen bond donors (<5).
d
Hydrogen bond acceptors (<10).
e
Predicted octanol/water partition co-efficient log p (recommended range: −2.0 to 6.5).
f
Predicted aqueous solubility; S in mol/L (acceptable range: −6.5 to 0.5).
g
Predicted IC50 value for blockage of HERG K+ channels (acceptable range: above −5.0).
h
Predicted Caco-2 cell permeability in nm/s (acceptable range: 25 is poor and .500 is great).
i
Percentage of human oral absorption (<25% is poor and >80% is high).
j
Prediction of binding to human serum albumin (acceptable range: −1.5 to 1.5).