| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | Fruity ou Herbaceous ou Waxy ou Woody |
1.0 < nHet < 8.0 et 1.0 < nCsp2 < 4.0 |
61.55 | 879 | 1022 | 1285 | |
| 2 | Fruity ou Oily ou Spicy ou Woody |
4.94 < Sv < 8.424 et 1.0 < nCsp2 |
58.79 | 852 | 980 | 1321 | |
| 3 | Fruity ou Herbaceous ou Vanilin ou Waxy |
0.114 < X% < 0.314 et 1.0 < nR03 et 0.874 < Ui < 3.551 |
55.97 | 684 | 894 | 1012 | |
| 4 | Citrus ou Fruity ou Leafy ou Woody |
4.939 < Sv < 8.408 et 7.0 < H% < 24.0 et 1.0 < nCsp2 < 3.0 et 1.174 < Ui < 3.523 |
54.48 | 687 | 861 | 1087 | |
| 5 | Camphor ou Fatty ou Fruity ou Herbaceous |
140.2 < MW < 249.39 et nCL < 17.0 et 13.0 < nR=Cp < 84.0 et 1.055 < Ui < 3.471 |
51.94 | 693 | 943 | 1084 | |
| 6 | Fruity ou Spicy ou Waxy ou Woody |
3.0 < N% et 1.0 < nR03 et 14.0 < nCs < 45.0 et 1.014 < Ui < 3.551 |
51.78 | 667 | 889 | 1066 | |
| 7 | Fruity ou Oily ou Vanilin ou Woody |
0.038 < X% < 0.314 et 1.0 < nCsp2 < 4.0 et 2.0 < nR03 et 1.014 < Ui < 4.052 |
50.53 | 611 | 931 | 889 | |
| 8 | Fruity ou Musk ou Spicy ou Woody |
5.131 < Sv < 8.597 et 1.0 < nCsp2 et 2.0 < nR03 < 8.0 |
49.29 | 594 | 875 | 924 | |
| 9 | Fruity | 7.0 < nHet < 8.0 ou nArNHR = 3.0 et 3.0 < N% < 13.0 et 1.0 < nCsp2 < 3.0 |
46.66 | 434 | 570 | 794 | |
| 10 | Earthy ou Ethereal ou Floral ou Woody |
0.04 < X% < 0.212 | 44.86 | 586 | 837 | 1055 | |
| 11 | Balsamic ou Ethereal ou Green ou Nut |
nAT < 50.0 et 2.0 < N% < 12.0 et nR=Cp < 77.0 et Ui < 3.297 |
42.26 | 549 | 653 | 1195 | |
| 12 | Floral ou Minty ou Piney ou Winey |
22.0 < nAT < 62.0 et 7.0 < nSH et 3.0 < nPyridines et 1.055 < Ui |
41.07 | 529 | 663 | 1154 | |
| 13 | Balsamic ou Caramelic ou Ethereal ou Green |
0.083 < X% < 0.275 | 40.87 | 533 | 660 | 1177 | |
| 14 | Fruity ou Rose ou Woody |
10.0 < H% < 26.0 et 19.0 < nR=Cp < 124.0 et 2.593 < Ui < 3.521 |
40.49 | 456 | 863 | 719 | |
| 15 | Earthy ou Floral ou Medicinal ou Winey |
152.26 < MW < 160.23 et 5.101 < Sv < 9.275 et 15.0 < nO < 55.0 et 5.0 < nOxolanes |
40.48 | 468 | 675 | 949 | |
| 16 | Ethereal ou Green ou Pineapple ou Spicy |
MW < 254.46 et 5.0 < H% < 23.0 et 0.037 < X% < 0.308 et 0.94 < Ui < 3.301 |
40.16 | 529 | 638 | 1208 | |
| 17 | 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 | |
| 18 | Berry ou Fatty ou Herbaceous ou Woody |
132.17 < MW < 244.37 et 11.0 < nCL < 17.0 et H% < 23.0 |
38.07 | 450 | 678 | 954 | |
| 19 | Caramelic ou Floral ou Nut |
5.283 < Sv et 3.0 < nHet < 15.0 et 8.5 < H% < 36.0 et X% < 0.261 |
38.06 | 373 | 565 | 788 | |
| 20 | Floral | 3.0 < nHet ou nR03 = 1.0 et 9.0 < nCL < 27.0 et 1.141 < Ui < 3.889 |
37.85 | 388 | 476 | 937 | |
| 21 | Camphor et |
5.042 < Sv < 6.01 et X% < 0.037 et 10.0 < nOHs < 15.0 et TPSA(Tot) < 0.485 |
34.61 | 27 | 63 | 42 | |
| 22 | Balsamic ou Fruity ou Oily ou Woody |
160.18 < MW et 16.5 < H% < 30.0 |
33.64 | 402 | 999 | 598 | |
| 23 | Ethereal ou Sour et |
32.05 < MW < 134.2 et nAT < 27.0 et nCL < 8.0 et nHet < 2.0 |
33.45 | 91 | 161 | 202 | |
| 24 | Ethereal et |
130.16 < MW < 130.21 ou 6.554 < Sv < 6.557 ou H% < 8.0 ou 2.449 < Ui < 2.466 |
31.22 | 79 | 136 | 196 | |
| 25 | 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 |
31.11 | 126 | 232 | 299 | |
| 26 | Balsamic ou Oily ou Winey ou Woody |
16.5 < H% | 29.98 | 293 | 652 | 618 | |
| 27 | 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 | |
| 28 | Jasmin ou Rose ou Vanilin ou Woody |
20.0 < nAT et X% < 0.225 et 1.0 < nCar < 2.0 et 4.0 < nArNHR |
29.63 | 278 | 438 | 778 | |
| 29 | Minty | X% < 0.042 et 16.0 < nRCOOH < 19.0 et 1.671 < Ui < 2.182 ou nR=Cp = 10.0 |
29.47 | 28 | 71 | 52 | |
| 30 | Ethereal ou Fatty |
0.083 < X% < 0.288 et nArOH = 4.0 |
29.06 | 118 | 254 | 270 | |
| 31 | Balsamic | 8.0 < nHet et 21.0 < nR=Cp < 54.0 ou MW = 206.31 ou Sv = 5.657 |
27.23 | 64 | 152 | 147 | |
| 32 | Pineapple | MW = 130.21 ou 5.458 < Sv < 5.548 ou 2.284 < TPSA(Tot) < 2.302 et 9.0 < H% < 12.0 |
26.19 | 22 | 52 | 54 | |
| 33 | Woody | X% < 0.083 et 3.0 < nArOH < 4.0 ou H% = 15.5 ou 2.934 < TPSA(Tot) < 2.985 |
25.59 | 129 | 223 | 410 | |
| 34 | Fatty | 4.765 < Sv < 5.832 et 0.241 < X% < 0.31 ou MW = 112.19 et 16.0 < nR=Cp < 173.0 |
25.0 | 66 | 113 | 217 | |
| 35 | Lillac ou Metallic ou Spicy ou Violet |
nHet = 1.0 et 0.037 < X% < 0.15 et 22.0 < nCs < 32.0 et 2.229 < TPSA(Tot) < 2.73 |
24.55 | 97 | 183 | 309 | |
| 36 | Coco ou Mimosa ou Plum ou Rose |
5.0 < N% < 14.0 et 0.125 < X% < 0.257 et 2.549 < Ui < 3.521 et 2.004 < TPSA(Tot) < 3.411 |
24.53 | 118 | 216 | 383 | |
| 37 | Balsamic ou Caramelic ou Ethereal ou Woody |
N% < 2.0 et nR=Cp < 46.0 |
24.21 | 208 | 546 | 521 | |
| 38 | Brandy ou Caramelic ou Vanilin |
6.092 < Sv < 8.408 et 15.0 < nAB < 28.0 et nR03 = 3.0 et TPSA(Tot) < 2.266 |
24.18 | 37 | 99 | 91 | |
| 39 | Mushroom ou Orris ou Winey |
1.0 < nHet < 4.0 et 0.241 < X% < 0.311 et 2.0 < nR03 et 24.0 < nR=Cp < 113.0 |
24.12 | 62 | 147 | 172 | |
| 40 | Citrus | Sv < 5.26 et H% < 16.0 et 21.0 < nCs < 24.0 ou nAT = 49.0 |
23.3 | 31 | 78 | 86 | |
| 41 | Apple | MW = 186.33 ou 5.544 < Sv < 5.661 et 0.182 < X% < 0.28 et 1.962 < Ui < 3.203 |
23.0 | 23 | 56 | 67 | |
| 42 | Winey | 8.0 < N% < 15.0 ou 1.797 < TPSA(Tot) < 1.98 et 0.238 < X% < 0.302 et 2.0 < nR03 < 7.0 |
21.98 | 51 | 114 | 169 | |
| 43 | Gassy | Sv = 5.926 ou nR03 < 0.0 et 12.0 < nO < 25.0 et 11.0 < nCs < 22.0 |
20.23 | 17 | 47 | 54 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| nPyridines | number of Pyridines | Functional group counts | Basic descriptors | |
| nCar | number of aromatic C(sp2) | Functional group counts | Basic descriptors | |
| nCL | number of Chlorine atoms | Constitutional indices | Basic descriptors | |
| nOxolanes | number of Oxolanes | Functional group counts | Basic descriptors | |
| nRCOOH | number of carboxylic acids (aliphatic) | Functional group counts | Basic descriptors | |
| nHet | number of heteroatoms | Constitutional indices | 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 | |
| nAB | number of aromatic bonds | Constitutional indices | Basic descriptors | |
| nSH | number of thiols | Functional group counts | 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 | |
| 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 |