Chemoinformaics analysis of Lupinisoflavone N
Molecular Weight | 472.49 | nRot | 5 |
Heavy Atom Molecular Weight | 444.266 | nRig | 22 |
Exact Molecular Weight | 472.173 | nRing | 4 |
Solubility: LogS | -3.222 | nHRing | 2 |
Solubility: LogP | 2.737 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 9 | No. of Arom Bond | 17 |
nHA | 9 | APOL | 67.6382 |
nHD | 6 | BPOL | 32.4298 |
QED | 0.327 |
Synth | 4.127 |
Natural Product Likeliness | 2.387 |
NR-PPAR-gamma | 0.958 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.902 |
HIA | 0.298 |
CACO-2 | -5.605 |
MDCK | 0.00000661 |
BBB | 0.009 |
PPB | 0.95937 |
VDSS | 0.406 |
FU | 0.0412313 |
CYP1A2-inh | 0.075 |
CYP1A2-sub | 0.09 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.214 |
CYP2c9-sub | 0.582 |
CYP2d6-inh | 0.336 |
CYP2d6-sub | 0.185 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.119 |
CL | 4.807 |
T12 | 0.617 |
hERG | 0.017 |
Ames | 0.084 |
ROA | 0.431 |
SkinSen | 0.544 |
Carcinogencity | 0.048 |
EI | 0.052 |
Respiratory | 0.014 |
NR-Aromatase | 0.862 |
Antiviral | Yes |
Prediction | 0.783861 |