TABLE 2.
Range limits of physico-chemical properties derived from the substrate space stored in PrenDB
| Physico-chemical property | Minimum | Maximum |
|---|---|---|
| Molecular mass (Da) | 140 | 515 |
| No. of heavy atoms | 11 | 37 |
| No. of carbon atoms | 8 | 27 |
| No. of heteroatoms | 1 | 10 |
| No. of chiral centers | 0 | 5 |
| Hydrogen bond acceptors | 0 | 6 |
| Hydrogen bond donors | 1 | 6 |
| No. of atoms in a ring system | 6 | 25 |
| No. of rotatable bonds | 0 | 6 |
| No. of rigid bonds | 9 | 40 |
| XLogP | −3.94 | 3.76 |
| Minimal solubility attribute | Poorlya | |
| 2D polar surface area (Å2) | 20.0 | 1125 |
| Removal of known aggregators | Trueb |
a Solubility categories (insoluble, poorly, moderately, soluble, very, highly) are derived from reparametrized atom types from the XLogP algorithm within the OEChem toolkit.
b An aggregator is considered an exact match with one of approximately 400 published aggregators compiled in the OEChem toolkit.