| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | medicinal < 0.0 | 12.0 < nSK < 21.0 ou nR06 < 0.0 et nArOH < 0.0 ou H% < 42.9 ou 1.0 < nRCHO ou 212.821 < SAtot < 234.092 et nArOR < 1.0 ou 4.0 < RBN < 5.0 ou -0.164 < Hy ou 35.01 < TPSA(Tot) < 37.3 et nArCOOR < 0.0 et nPyridines < 0.0 ou 18.547 < Sv < 20.832 |
91.38 | 191 | 196 | 204 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| nR06 | number of 6-membered rings | Ring descriptors | Basic descriptors | |
| nRCHO | number of aldehydes (aliphatic) | Functional group counts | Basic descriptors | |
| nArOR | number of ethers (aromatic) | Functional group counts | Basic descriptors | |
| nArCOOR | number of esters (aromatic) | Functional group counts | Basic descriptors | |
| H% | percentage of H atoms | Constitutional indices | Basic descriptors | |
| SAtot | total surface area from P_VSA-like descriptors | Molecular properties | Basic descriptors | |
| RBN | number of rotatable bonds | Constitutional indices | Basic descriptors | |
| TPSA(Tot) | topological polar surface area using N,O,S,P polar contributions | Molecular properties | Basic descriptors | |
| nArOH | number of aromatic hydroxyls | Functional group counts | Basic descriptors | |
| Hy | hydrophilic factor | Molecular properties | Basic descriptors | |
| nSK | number of non-H atoms | Constitutional indices | Basic descriptors | |
| nPyridines | number of Pyridines | Functional group counts | Basic descriptors | |
| Sv | sum of atomic van der Waals volumes (scaled on Carbon atom) | Constitutional indices | Basic descriptors |