Ingredient ID: NPC6530
Formula: C9H8O2
Ingredient ID: NPC36002
Formula: C15H28O2
Ingredient ID: NPC34103
Formula: C22H26O8
Ingredient ID: NPC311936
Formula: C16H11NO3
Ingredient ID: NPC307872
Formula: C13H9NO2
Ingredient ID: NPC284413
Formula: C15H11NO5
Ingredient ID: NPC28425
Formula: C16H11NO4
Ingredient ID: NPC278525
Formula: C17H9NO3
Ingredient ID: NPC277921
Formula: C14H16O3
Ingredient ID: NPC276060
Formula: C18H15NO4
Ingredient ID: NPC249901
Formula: C15H28O2
Ingredient ID: NPC240847
Formula: C17H13NO4
Ingredient ID: NPC238844
Formula: C13H14O3
Ingredient ID: NPC22928
Formula: C17H13NO4
Ingredient ID: NPC152622
Formula: C13H12O4
Ingredient ID: NPC146703
Formula: C7H7NO
Ingredient ID: NPC145730
Formula: C18H17NO4
Ingredient ID: NPC128491
Formula: C14H16O3
Ingredient ID: NPC127491
Formula: C13H12O2
Ingredient ID: NPC119579
Formula: C16H11NO3
Ingredient ID: NPC107484
Formula: C15H18N2O2
Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NPC107484 | C15H18N2O2 | 258.1368278 | -1.2079 | 2.67 | 4.28 | 4 | 1 | 45.06 | 2 | 3 | 19 | 0 | |
NPC119579 | C16H11NO3 | 265.0738932 | -0.5937 | 2.78 | 3.447 | 2 | 2 | 62.05 | 4 | 4 | 20 | 0 | |
NPC127491 | C13H12O2 | Goniothalamin | 200.08 | 0.943 | 2.67 | 4.876 | 2 | 0 | 26.3 | 2 | 2 | 15 | 0 |
NPC128491 | C14H16O3 | 232.1099444 | -0.0291 | 2.67 | 4.476 | 3 | 0 | 35.53 | 3 | 2 | 17 | 0 | |
NPC145730 | C18H17NO4 | 311.115758 | -0.7782 | 2.89 | 3.147 | 5 | 0 | 48 | 3 | 4 | 23 | 0 | |
NPC146703 | C7H7NO | Benzamide | 121.05 | -0.0816 | 2.01 | 3.072 | 2 | 2 | 44.08 | 2 | 1 | 9 | 0 |
NPC152622 | C13H12O4 | 232.0735589 | -0.546 | 2.45 | 2.321 | 4 | 1 | 55.76 | 1 | 3 | 17 | 0 | |
NPC22928 | C17H13NO4 | Aristolactam F Ii | 295.08 | -0.6455 | 2.78 | 3.003 | 2 | 2 | 71.28 | 6 | 4 | 22 | 0 |
NPC238844 | C13H14O3 | 218.0942943 | 0.334 | 2.56 | 4.056 | 3 | 2 | 57.53 | 5 | 1 | 16 | 0 | |
NPC240847 | C17H13NO4 | 295.0844579 | -0.6455 | 2.78 | 3.003 | 5 | 2 | 71.28 | 2 | 4 | 22 | 0 | |
NPC249901 | C15H28O2 | (1S,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol | 240.2089301 | 0.1703 | 2.89 | 3.575 | 2 | 2 | 40.46 | 1 | 2 | 17 | 0 |
NPC276060 | C18H15NO4 | 309.100108 | -0.237 | 2.89 | 3.522 | 2 | 1 | 60.28 | 7 | 4 | 23 | 0 | |
NPC277921 | C14H16O3 | 232.1099444 | 0.585 | 2.67 | 4.377 | 3 | 1 | 46.53 | 6 | 1 | 17 | 0 | |
NPC278525 | C17H9NO3 | Liriodenine | 275.06 | -0.5665 | 2.89 | 3.275 | 2 | 0 | 48.42 | 0 | 5 | 21 | 0 |
NPC28425 | C16H11NO4 | Aristolactam Aiiia | 281.07 | -1.054 | 2.67 | 1.64 | 2 | 3 | 82.28 | 5 | 4 | 21 | 0 |
NPC284413 | C15H11NO5 | 285.0637225 | -1.0915 | 2.45 | 1.293 | 6 | 1 | 85.72 | 2 | 3 | 21 | 0 | |
NPC307872 | C13H9NO2 | 211.0633285 | -0.306 | 2.56 | 2.607 | 3 | 1 | 49.93 | 0 | 3 | 16 | 0 | |
NPC311936 | C16H11NO3 | Piperolactam A | 265.07 | -0.5937 | 2.78 | 3.447 | 2 | 2 | 62.05 | 4 | 4 | 20 | 0 |
NPC34103 | C22H26O8 | (-)-Syringaresinol | 418.16 | -2.1258 | 3 | 0.796 | 2 | 2 | 95.84 | 12 | 4 | 30 | 0 |
NPC36002 | C15H28O2 | 240.2089301 | 0.1703 | 2.89 | 3.575 | 2 | 2 | 40.46 | 7 | 2 | 17 | 0 | |
NPC6530 | C9H8O2 | 3-phenylprop-2-enoic acid | 148.0524295 | 0.1213 | 2.23 | 3.904 | 2 | 1 | 37.3 | 2 | 1 | 11 | 0 |