Ingredient ID: NPC97716
Formula: C20H16O5
Ingredient ID: NPC77890
Formula: C11H14N2O
Ingredient ID: NPC7013
Formula: C16H12O5
Ingredient ID: NPC61321
Formula: C15H20N2O
Ingredient ID: NPC56212
Formula: C39H66N2O29
Ingredient ID: NPC39426
Formula: C15H10O5
Ingredient ID: NPC32219
Formula: C20H18O6
Ingredient ID: NPC268204
Formula: C20H18O6
Ingredient ID: NPC259166
Formula: C20H18O5
Ingredient ID: NPC202564
Formula: C20H16O6
Ingredient ID: NPC1804
Formula: C21H20O7
Ingredient ID: NPC162045
Formula: CH4N2S
Ingredient ID: NPC161291
Formula: C8H15NO
Ingredient ID: NPC150980
Formula: C39H66N2O30
Ingredient ID: NPC13672
Formula: C23H34O7
Ingredient ID: NPC13467
Formula: C10H12N2O2
Ingredient ID: NPC124608
Formula: C12H22N2O
Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NPC124608 | C12H22N2O | 210.1732133 | -1.064 | 2.45 | 1.89 | 3 | 1 | 35.83 | 3 | 2 | 15 | 0 | |
NPC13467 | C10H12N2O2 | 192.0898776 | -1.2072 | 2.12 | 0.172 | 4 | 2 | 52.57 | 0 | 3 | 14 | 0 | |
NPC13672 | C23H34O7 | 422.2304534 | -0.0988 | 3.22 | 2.114 | 7 | 1 | 99.13 | 3 | 4 | 30 | 0 | |
NPC150980 | C39H66N2O30 | N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6R)-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | 1042.370039 | -10.1842 | 2.23 | -9.898 | 32 | 19 | 510.62 | 17 | 6 | 71 | 3 |
NPC161291 | C8H15NO | [(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanol | 141.1153641 | -1.6328 | 2.12 | 0.277 | 2 | 1 | 23.47 | 1 | 2 | 10 | 0 |
NPC162045 | CH4N2S | Thiourea | 76.01 | 0.5528 | 1.24 | 0.067 | 2 | 2 | 88.67 | 2 | 0 | 4 | 0 |
NPC1804 | C21H20O7 | 384.120903 | -1.7602 | 3 | 1.562 | 3 | 3 | 105.45 | 2 | 4 | 28 | 0 | |
NPC202564 | C20H16O6 | 352.0946882 | -1.4022 | 3 | 2.061 | 2 | 2 | 88.52 | 1 | 5 | 26 | 0 | |
NPC259166 | C20H18O5 | Wighteone | 338.12 | -0.1702 | 3.11 | 2.982 | 1 | 3 | 86.99 | 8 | 3 | 25 | 0 |
NPC268204 | C20H18O6 | Uncinanone A | 354.11 | -0.6305 | 3 | 2.019 | 1 | 4 | 107.22 | 9 | 3 | 26 | 0 |
NPC32219 | C20H18O6 | 5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-3-(4-hydroxyphenyl)chromen-4-one | 354.1103383 | -1.342 | 3 | 1.419 | 2 | 4 | 107.22 | 4 | 3 | 26 | 0 |
NPC39426 | C15H10O5 | Genistein | 270.05 | -2.0476 | 2.56 | 1.512 | 1 | 3 | 86.99 | 4 | 3 | 20 | 0 |
NPC56212 | C39H66N2O29 | 1026.375124 | -9.6842 | 2.34 | -8.766 | 31 | 18 | 490.39 | 16 | 6 | 70 | 3 | |
NPC61321 | C15H20N2O | 244.1575633 | -1.6689 | 2.78 | 0.889 | 3 | 0 | 23.55 | 0 | 4 | 18 | 0 | |
NPC7013 | C16H12O5 | 7-Hydroxy-3-(4-Hydroxyphenyl)-5-Methoxychromen-4-One | 284.07 | -1.6391 | 2.67 | 2.031 | 1 | 2 | 75.99 | 5 | 3 | 21 | 0 |
NPC77890 | C11H14N2O | Cytisine | 190.11 | -1.1881 | 2.34 | -0.251 | 3 | 1 | 32.34 | 0 | 3 | 14 | 0 |
NPC97716 | C20H16O5 | Alpinumisoflavone | 336.1 | -0.6795 | 3.11 | 2.912 | 1 | 2 | 75.99 | 5 | 4 | 25 | 0 |