| # | 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 |
1.0 < nHet < 8.0 et 1.0 < nCsp2 < 4.0 et 10.0 < nCs < 37.0 et 0.245 < Ui < 3.465 |
56.02 | 758 | 980 | 1131 | |
| 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 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 | |
| 7 | Ethereal ou Floral ou Herbaceous ou Leafy |
2.0 < N% < 13.0 et 0.083 < X% < 0.304 et 1.0 < nR03 < 3.0 |
48.93 | 667 | 906 | 1124 | |
| 8 | Fruity | 1.0 < nHet < 3.0 ou 5.0 < nOxolanes et 3.0 < N% < 13.0 et 1.0 < nCsp2 < 4.0 |
46.76 | 492 | 570 | 974 | |
| 9 | Earthy ou Ethereal ou Floral ou Woody |
0.04 < X% < 0.212 | 44.86 | 586 | 837 | 1055 | |
| 10 | Ethereal ou Floral ou Leafy ou Winey |
20.0 < nAB < 66.0 et 0.083 < X% < 0.304 et 1.252 < Ui |
43.86 | 568 | 735 | 1128 | |
| 11 | Earthy ou Floral ou Medicinal ou Winey |
17.0 < nAT < 62.0 et 1.0 < nHet < 15.0 et 12.0 < nArCOOR < 34.0 et 14.0 < nOHs |
43.71 | 577 | 675 | 1222 | |
| 12 | Earthy ou Ethereal ou Floral ou Winey |
116.13 < MW et 0.048 < X% < 0.304 et 14.0 < nR=Cp < 69.0 et 1.077 < Ui < 3.889 |
43.52 | 571 | 749 | 1134 | |
| 13 | Floral ou Medicinal ou Minty ou Winey |
15.0 < nO < 48.0 et 9.0 < nCL < 27.0 et 12.0 < nOHs < 31.0 et 0.73 < Ui < 3.669 |
43.24 | 602 | 672 | 1322 | |
| 14 | 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 | |
| 15 | Camphor ou Floral ou Root ou Winey |
16.0 < nO < 48.0 et 18.0 < nCs et 3.0 < nCar < 7.0 et 0.245 < Ui < 3.669 |
41.82 | 591 | 649 | 1355 | |
| 16 | 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 | |
| 17 | Balsamic ou Caramelic ou Ethereal ou Green |
0.083 < X% < 0.275 | 40.87 | 533 | 660 | 1177 | |
| 18 | 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 | |
| 19 | 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 | |
| 20 | Floral ou Medicinal ou Piney ou Winey |
16.0 < nO < 54.0 et 13.0 < H% < 36.0 et 0.04 < X% < 0.302 et 1.0 < nCsp2 |
39.66 | 430 | 637 | 877 | |
| 21 | 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 | |
| 22 | 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 | |
| 23 | 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 | |
| 24 | Camphor ou Caramelic ou Floral ou Nut |
5.295 < Sv et X% < 0.229 et 5.0 < nR=Cp < 69.0 et 4.0 < nArNHR |
37.96 | 399 | 625 | 825 | |
| 25 | Balsamic ou Fruity ou Oily ou Woody |
160.18 < MW et 16.5 < H% < 30.0 |
33.64 | 402 | 999 | 598 | |
| 26 | Camphor | 5.042 < Sv < 6.01 et X% < 0.037 et 10.0 < nOHs < 15.0 et TPSA(Tot) < 0.485 |
33.33 | 27 | 66 | 42 | |
| 27 | Ethereal ou Sour |
32.05 < MW < 134.2 et nCL < 8.0 et nHet < 2.0 et Ui < 2.073 |
32.97 | 93 | 169 | 206 | |
| 28 | Oily | Sv < 6.009 et 0.231 < X% < 0.31 et 28.0 < nR=Cp ou 140.25 < MW < 143.2 |
31.0 | 124 | 232 | 292 | |
| 29 | Ethereal | 130.16 < MW < 130.21 ou 6.554 < Sv < 6.557 ou H% < 8.0 ou 2.449 < Ui < 2.466 |
30.76 | 80 | 144 | 196 | |
| 30 | 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 | |
| 31 | Jasmin ou Rose ou Vanilin ou Woody |
18.0 < nAB et X% < 0.225 et 20.0 < nCs < 45.0 et 4.0 < nArNHR |
29.64 | 273 | 438 | 756 | |
| 32 | 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 | |
| 33 | Ethereal ou Fatty |
0.083 < X% < 0.288 et nArOH = 4.0 |
29.06 | 118 | 254 | 270 | |
| 34 | Citrus | nCL = 10.0 et nR03 < 1.0 et 0.713 < TPSA(Tot) < 2.124 ou 40.0 < nR=Cp < 42.0 |
27.5 | 33 | 78 | 75 | |
| 35 | Balsamic | 8.0 < nHet et 21.0 < nR=Cp < 54.0 ou MW = 206.31 ou Sv = 5.657 |
27.23 | 64 | 152 | 147 | |
| 36 | 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 | |
| 37 | Caramelic ou Metallic ou Woody |
10.0 < H% < 25.0 et X% < 0.083 et 11.0 < nR=Cp < 46.0 et 5.0 < nArOH |
25.4 | 125 | 298 | 319 | |
| 38 | 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 | |
| 39 | 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 | |
| 40 | Balsamic ou Caramelic ou Ethereal ou Woody |
N% < 2.0 et nR=Cp < 46.0 |
24.21 | 208 | 546 | 521 | |
| 41 | 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 | |
| 42 | 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 | |
| 43 | Lillac ou Metallic ou Spicy |
6.01 < Sv < 7.748 et 0.037 < X% < 0.15 et 22.0 < nCs < 32.0 et 1.458 < Ui < 2.957 |
24.06 | 77 | 171 | 226 | |
| 44 | 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 | |
| 45 | 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 | |
| 46 | 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 | |
| nArCOOR | number of esters (aromatic) | 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 | |
| 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 |