| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | Fruity | 1.0 < nHet < 8.0 et 3.0 < N% < 13.0 et 1.0 < nCsp2 < 4.0 et 2.0 < nR03 et 9.0 < nOHs < 26.0 |
49.53 | 423 | 570 | 707 | |
| 2 | Floral | 152.16 < MW < 162.15 et 3.0 < nHet < 15.0 et 13.0 < H% < 36.0 et X% < 0.229 ou 4.787 < Sv < 5.059 |
38.41 | 348 | 476 | 778 | |
| 3 | Musk | X% < 0.103 et 3.593 < Ui < 3.737 ou nHet = 10.0 et 35.0 < nO < 50.0 |
38.18 | 21 | 52 | 24 | |
| 4 | Camphor | X% < 0.037 et 10.0 < nOHs < 15.0 ou 1.682 < Ui < 1.695 et 20.0 < nO < 31.0 et TPSA(Tot) < 0.606 |
35.8 | 29 | 66 | 44 | |
| 5 | Oily | 6.056 < Sv < 8.424 et 0.231 < X% < 0.31 et 17.0 < nR=Cp < 27.0 ou 140.25 < MW < 143.2 ou 1.269 < TPSA(Tot) < 1.287 |
32.1 | 131 | 232 | 307 | |
| 6 | Ethereal | 130.16 < MW < 130.21 ou 6.554 < Sv < 6.557 ou H% < 8.0 ou 2.449 < Ui < 2.466 et nArNHR < 3.0 |
31.6 | 79 | 144 | 185 | |
| 7 | Minty | X% < 0.042 et 16.0 < nRCOOH < 19.0 et 1.671 < Ui < 2.182 ou nR=Cp = 10.0 et TPSA(Tot) < 0.81 |
30.43 | 28 | 71 | 49 | |
| 8 | Minty | X% < 0.042 et 1.671 < Ui < 2.182 ou nR=Cp = 10.0 et 5.042 < Sv < 6.01 et nHet < 5.0 |
30.43 | 28 | 71 | 49 | |
| 9 | Vanilin | 6.909 < Sv < 8.008 et 19.0 < nAB < 22.0 et 0.05 < X% < 0.182 et 2.0 < nR03 et TPSA(Tot) < 1.303 |
30.35 | 17 | 26 | 47 | |
| 10 | Waxy | 4.76 < Sv < 5.081 et 0.231 < X% ou 2.933 < Ui < 2.939 et nHet < 3.0 |
29.8 | 31 | 63 | 72 | |
| 11 | Balsamic | MW = 206.31 ou 8.0 < nHet ou 2.349 < Ui < 2.356 et 21.0 < nR=Cp < 54.0 ou Sv = 5.657 |
28.51 | 67 | 152 | 150 | |
| 12 | Pineapple | MW = 130.21 ou 5.458 < Sv < 5.548 ou 2.284 < TPSA(Tot) < 2.302 et 9.0 < H% < 12.0 et 0.136 < X% < 0.258 |
27.84 | 22 | 52 | 49 | |
| 13 | Green | 5.0 < H% < 23.0 et 2.0 < N% < 12.0 et 0.846 < Ui < 3.297 ou 53.0 < nAT < 54.0 et 0.041 < X% < 0.273 |
26.87 | 305 | 357 | 1083 | |
| 14 | Woody | H% = 15.5 ou X% < 0.083 ou 115.0 < nR=Cp < 117.0 ou 2.934 < TPSA(Tot) < 2.985 et 3.0 < nArOH < 4.0 |
26.19 | 132 | 223 | 413 | |
| 15 | Herbaceous | 136.16 < MW < 249.39 et 7.0 < nSH < 11.0 ou 3.113 < TPSA(Tot) < 3.133 et 13.0 < H% < 23.0 et 5.0 < nArOH |
25.41 | 243 | 356 | 843 | |
| 16 | Fatty | 4.765 < Sv < 5.832 et 0.241 < X% < 0.31 et 21.0 < nR=Cp < 173.0 ou MW = 112.19 et 4.0 < N% |
25.09 | 66 | 113 | 216 | |
| 17 | Fatty | 4.765 < Sv < 5.832 et 28.0 < nAT < 78.0 et 0.241 < X% ou MW = 112.19 et 16.0 < nR=Cp < 173.0 |
25.09 | 66 | 113 | 216 | |
| 18 | Citrus | 4.787 < Sv < 5.042 et 4.0 < N% ou MW = 136.26 et 11.0 < H% < 16.0 ou 1.995 < TPSA(Tot) < 2.004 |
25.0 | 29 | 78 | 67 | |
| 19 | Medicinal | nHet = 6.0 et X% < 0.095 ou 2.082 < Ui < 2.084 et 5.867 < Sv < 8.01 et TPSA(Tot) < 0.868 |
24.35 | 19 | 41 | 56 | |
| 20 | Balsamic et Floral |
13.0 < nHet et 4.0 < nCrt ou 2.353 < Ui < 2.356 ou 2.535 < TPSA(Tot) < 2.551 et 27.0 < nAT < 40.0 |
24.21 | 23 | 73 | 45 | |
| 21 | Rose | 15.0 < H% < 29.0 et 0.143 < X% < 0.257 et 2.201 < TPSA(Tot) < 3.24 ou MW = 170.33 ou 50.0 < nAB < 52.0 |
23.78 | 88 | 176 | 282 | |
| 22 | Apple | MW = 186.33 ou 5.544 < Sv < 5.661 et 0.182 < X% < 0.28 et nArNHR < 3.0 et 1.962 < Ui < 3.203 |
23.71 | 23 | 56 | 64 | |
| 23 | Winey | 0.241 < X% < 0.311 et 2.0 < nR03 ou 7.231 < Sv < 7.258 et 11.0 < H% < 22.0 et 24.0 < nR=Cp < 113.0 |
23.62 | 56 | 114 | 179 | |
| 24 | Spicy | 150.14 < MW < 196.32 et 2.0 < nHet < 11.0 et 0.037 < X% < 0.15 et 0.32 < TPSA(Tot) < 2.212 ou Sv = 5.241 |
22.56 | 65 | 133 | 220 | |
| 25 | Gassy | Sv = 5.926 ou nR03 < 0.0 et 12.0 < nO < 25.0 et 11.0 < nCs < 22.0 ou 96.14 < MW < 98.16 |
21.5 | 20 | 47 | 66 | |
| 26 | Caramelic | 15.0 < nO < 27.0 et nR03 = 3.0 et 15.0 < nRCOOH < 22.0 ou nR05 = 2.0 ou 0.561 < Ui < 0.6 |
19.65 | 23 | 55 | 85 | |
| 27 | Honey | MW = 164.22 ou 8.0 < nHet < 14.0 et 5.966 < Sv < 7.393 et 0.15 < X% < 0.231 ou TPSA(Tot) = 0.067 |
19.16 | 23 | 56 | 87 | |
| 28 | Anisic | nR=Cp = 12.0 ou 1.859 < Ui < 2.415 et 5.867 < Sv < 8.243 et 0.038 < X% < 0.13 et 13.0 < nOHs < 19.0 |
15.59 | 17 | 30 | 96 | |
| 29 | Animal | 25.0 < nAB < 40.0 et X% < 0.027 ou nCs = 44.0 ou 2.698 < Ui < 2.713 et 5.0 < nHet < 14.0 |
15.31 | 17 | 51 | 77 | |
| 30 | Earthy | 17.0 < nCL < 19.0 et 10.0 < nSH < 11.0 ou 0.063 < X% < 0.067 et 28.0 < nAB < 43.0 ou MW = 158.27 |
14.9 | 24 | 83 | 102 | |
| 31 | Tobacco | 6.01 < Sv < 8.597 et 7.0 < nCL < 12.0 et N% < 2.0 et Ui < 1.709 ou 78.0 < nR=Cp < 79.0 |
14.38 | 20 | 33 | 126 | |
| 32 | Tarry | 15.0 < nAT < 35.0 et X% < 0.087 et nCsp2 < 0.0 et 10.0 < nRCOOH < 23.0 |
13.07 | 17 | 22 | 125 | |
| 33 | Green et Leafy |
11.0 < N% < 13.0 ou 0.185 < X% < 0.209 et 4.772 < Sv < 6.104 ou 2.448 < TPSA(Tot) < 2.527 et 38.0 < nR=Cp < 70.0 |
12.97 | 17 | 44 | 104 | |
| 34 | Ambre | 190.26 < MW < 192.23 ou 39.0 < nO < 46.0 et 0.98 < TPSA(Tot) < 3.05 ou nR=Cp = 52.0 et 17.0 < H% |
12.14 | 17 | 37 | 120 | |
| 35 | Berry | 2.161 < Ui < 2.53 ou 2.467 < TPSA(Tot) < 2.526 et 158.27 < MW < 200.3 et 5.324 < Sv < 7.393 et 0.083 < X% < 0.265 |
11.72 | 17 | 44 | 118 | |
| 36 | Hyacinth | 6.0 < nHet < 7.0 et 14.0 < nRCOOH < 19.0 ou nCs = 39.0 et 0.063 < X% < 0.225 et 0.878 < Ui < 3.105 |
11.51 | 19 | 31 | 153 | |
| 37 | Nut | 5.159 < Sv < 5.191 ou 24.0 < nCs < 26.0 et 0.125 < X% < 0.283 et 16.0 < nOHs et 2.112 < Ui < 3.212 |
10.49 | 17 | 47 | 132 | |
| 38 | Orange | 4.983 < Sv < 6.249 et 35.0 < nAT < 52.0 et 8.0 < N% < 10.0 et 2.567 < Ui < 3.513 |
9.82 | 17 | 32 | 158 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| nCL | number of Chlorine atoms | Constitutional indices | Basic descriptors | |
| nHet | number of heteroatoms | Constitutional indices | Basic descriptors | |
| nRCOOH | number of carboxylic acids (aliphatic) | Functional group counts | Basic descriptors | |
| nOHs | number of secondary alcohols | Functional group counts | Basic descriptors | |
| X% | percentage of halogen atoms | Constitutional indices | Basic descriptors | |
| nAT | number of atoms | Constitutional indices | Basic descriptors | |
| nCs | number of total secondary C(sp3) | Functional group counts | Basic descriptors | |
| nR=Cp | number of terminal primary C(sp2) | Functional group counts | Basic descriptors | |
| MW | molecular weight | Constitutional indices | Basic descriptors | |
| nArNHR | number of secondary amines (aromatic) | Functional group counts | Basic descriptors | |
| nCsp2 | number of sp2 hybridized Carbon atoms | Constitutional indices | Basic descriptors | |
| nSH | number of thiols | Functional group counts | Basic descriptors | |
| nAB | number of aromatic bonds | Constitutional indices | Basic descriptors | |
| Ui | unsaturation index | Molecular properties | 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 | |
| nO | number of Oxygen atoms | Constitutional indices | Basic descriptors | |
| N% | percentage of N atoms | Constitutional indices | Basic descriptors | |
| nCrt | number of ring tertiary C(sp3) | Functional group counts | Basic descriptors | |
| nR05 | number of 5-membered rings | Ring descriptors | Basic descriptors | |
| nArOH | number of aromatic hydroxyls | Functional group counts | Basic descriptors | |
| TPSA(Tot) | topological polar surface area using N,O,S,P polar contributions | Molecular properties | Basic descriptors | |
| nR03 | number of 3-membered rings | Ring descriptors | Basic descriptors |