Ingredient ID: NPC80710
Formula: C16H12O5
Ingredient ID: NPC57601
Formula: C15H10O3
Ingredient ID: NPC325497
Formula: C17H22O2
Ingredient ID: NPC307174
Formula: C11H8O3
Ingredient ID: NPC303522
Formula: C12H14O3
Ingredient ID: NPC295985
Formula: C41H68O14
Ingredient ID: NPC283178
Formula: C11H16O
Ingredient ID: NPC264537
Formula: C17H22O2
Ingredient ID: NPC154728
Formula: C13H20O3
Ingredient ID: NPC147686
Formula: C15H12O4
Ingredient ID: NPC140840
Formula: C15H10O5
Ingredient ID: NPC111876
Formula: C12H18O3
Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NPC111876 | C12H18O3 | 2-[(1R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate | 209.1177694 | -1.0135 | 2.45 | 1.337 | 3 | 0 | 57.2 | 5 | 1 | 15 | 0 |
NPC140840 | C15H10O5 | Sulfuretin | 270.05 | -1.7778 | 2.56 | 2.329 | 1 | 3 | 86.99 | 4 | 3 | 20 | 0 |
NPC147686 | C15H12O4 | Liquirtigenin | 256.07 | -1.3541 | 2.67 | 1.86 | 1 | 2 | 66.76 | 3 | 3 | 19 | 0 |
NPC154728 | C13H20O3 | 224.1412445 | -0.0847 | 2.56 | 2.139 | 3 | 0 | 43.37 | 8 | 1 | 16 | 0 | |
NPC264537 | C17H22O2 | 2-(3,7-dimethylocta-1,6-dien-3-yl)benzoate | 257.1541549 | 1.9363 | 3.11 | 6.123 | 2 | 0 | 40.13 | 6 | 1 | 19 | 1 |
NPC283178 | C11H16O | 3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one | 164.1201151 | 1.1043 | 2.56 | 2.324 | 1 | 0 | 17.07 | 3 | 1 | 12 | 0 |
NPC295985 | C41H68O14 | 784.4609069 | -3.3674 | 4.43 | 3.326 | 14 | 9 | 228.22 | 6 | 8 | 55 | 2 | |
NPC303522 | C12H14O3 | Eugenyl Acetate | 206.09 | 0.8957 | 2.45 | 3.224 | 1 | 0 | 35.53 | 7 | 1 | 15 | 0 |
NPC307174 | C11H8O3 | Ramentaceone | 188.05 | -0.0915 | 2.34 | 0.898 | 2 | 1 | 54.37 | 2 | 2 | 14 | 0 |
NPC325497 | C17H22O2 | 258.16 | 2.8384 | 3.11 | 5.954 | 2 | 0 | 26.3 | 10 | 1 | 19 | 1 | |
NPC57601 | C15H10O3 | 7-Hydroxyflavone | 238.06 | -0.9639 | 2.78 | 4.126 | 1 | 1 | 46.53 | 2 | 3 | 18 | 0 |
NPC80710 | C16H12O5 | Calycosin | 284.07 | -1.6391 | 2.67 | 2.031 | 1 | 2 | 75.99 | 5 | 3 | 21 | 0 |