| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | vegetable < 1.0 et 7.0 < woody |
1.133 < Mi < 1.134 et nH = 28.0 |
100.0 | 3 | 3 | 3 | |
| 2 | dusty < 3.0 et 7.0 < woody |
1.133 < Mi < 1.134 et nH = 28.0 |
100.0 | 3 | 3 | 3 | |
| 3 | 2.0 < coniferous < 3.0 et 3.0 < powdery |
1.127 < Mi < 1.13 et 3.0 < nCIC |
100.0 | 3 | 3 | 3 | |
| 4 | 2.0 < coniferous < 3.0 et 3.0 < powdery |
37.5 < C% < 38.6 et 3.0 < nCIC |
100.0 | 3 | 3 | 3 | |
| 5 | medicinal < 0.0 ou sweet = 3.0 |
12.0 < nSK < 21.0 ou nR06 < 0.0 et nArOH < 0.0 ou RBN = 3.0 ou H% < 42.9 ou 1.0 < nRCHO ou 212.821 < SAtot < 234.092 et ARR < 0.706 ou 10.0 < nCsp2 < 13.0 ou 1.591 < MLOGP < 1.769 |
90.54 | 201 | 206 | 217 | |
| 6 | aldehyde < 0.0 et 1.0 < erogenic |
22.036 < Sv < 25.563 ou 1.0 < nRCO et 32.6 < C% < 43.5 ou nBM = 10.0 et 1.0 < nCIC et nR05 < 1.0 et nR=Cp < 0.0 ou 41.912 < Se < 43.698 |
77.14 | 27 | 30 | 32 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| C% | percentage of C atoms | Constitutional indices | Basic descriptors | |
| Se | sum of atomic Sanderson electronegativities (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| ARR | aromatic ratio | Ring descriptors | Basic descriptors | |
| RBN | number of rotatable bonds | Constitutional indices | Basic descriptors | |
| nR=Cp | number of terminal primary C(sp2) | Functional group counts | Basic descriptors | |
| SAtot | total surface area from P_VSA-like descriptors | Molecular properties | Basic descriptors | |
| nSK | number of non-H atoms | Constitutional indices | Basic descriptors | |
| nCsp2 | number of sp2 hybridized Carbon atoms | Constitutional indices | Basic descriptors | |
| nBM | number of multiple bonds | Constitutional indices | Basic descriptors | |
| H% | percentage of H atoms | Constitutional indices | Basic descriptors | |
| Sv | sum of atomic van der Waals volumes (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| nCIC | number of rings (cyclomatic number) | Ring descriptors | Basic descriptors | |
| nRCO | number of ketones (aliphatic) | Functional group counts | Basic descriptors | |
| nH | number of Hydrogen atoms | Constitutional indices | Basic descriptors | |
| nR06 | number of 6-membered rings | Ring descriptors | Basic descriptors | |
| nR05 | number of 5-membered rings | Ring descriptors | Basic descriptors | |
| Mi | mean first ionization potential (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| nArOH | number of aromatic hydroxyls | Functional group counts | Basic descriptors | |
| nRCHO | number of aldehydes (aliphatic) | Functional group counts | Basic descriptors | |
| MLOGP | Moriguchi octanol-water partition coeff. (logP) | Molecular properties | Basic descriptors |