Table 3.
Percentage of compounds failing common drug-like filters for unfavourable physiochemical properties and unwanted substructures for the six combined chemical supplier libraries, the ZINC database of purchasable molecules and the Drugbank database of experimental drugs. All physicochemical properties were generated with Qikprop and filtering was performed with Canvas.
| Combined Suppliers | Drugbank | ZINC | |
|---|---|---|---|
| clogP > 5 | 15.8 | 7.0 | 10.7 |
| HBA > 10 | 3.8 | 23.0 | 6.7 |
| HBD > 5 | 0.0 | 13.1 | 0.1 |
| MW > 500 | 4.9 | 13.3 | 1.7 |
| PSA > 150 | 1.8 | 22.0 | 3.3 |
| Rotatable Bonds > 10 | 1.5 | 20.3 | 2.5 |
| Isolated Alkene | 9.1 | 12.3 | 8.7 |
| αβ-Unsaturated Carbonyl | 8.5 | 8.5 | 6.9 |
| 1,2-Dimethoxy | 7.6 | 6.0 | 7.6 |
| Nitro | 7.4 | 6.6 | 6.5 |
| Acylhydrazide | 4.0 | 4.6 | 4.1 |
| Aminothiazole | 4.0 | 4.8 | 3.1 |
| Thiourea | 3.3 | 4.3 | 1.6 |
| Anthracene/Phenanthrene-like | 3.1 | 5.9 | 1.2 |
| Unflanked Pyridyl | 3.1 | 5.9 | 2.5 |
| Acetal | 2.7 | 13.0 | 2.0 |
| Methylene-Dioxy | 2.3 | 4.6 | 1.5 |
| Aliphatic Ketone | 2.1 | 10.6 | 2.0 |
| 1,2 dicarbonyl | 1.6 | 5.6 | 1.0 |
| 1,4-dimethoxy | 1.5 | 4.5 | 1.6 |