Chemoinformaics analysis of 4-Hydroxy-6, 3, 5-Triprenylisoflavonone
Molecular Weight | 458.598 | nRot | 7 |
Heavy Atom Molecular Weight | 424.326 | nRig | 21 |
Exact Molecular Weight | 458.246 | nRing | 3 |
Solubility: LogS | -4.243 | nHRing | 1 |
Solubility: LogP | 8.057 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 75.979 |
nHD | 1 | BPOL | 37.581 |
QED | 0.286 |
Synth | 3.159 |
Natural Product Likeliness | 0.99 |
NR-PPAR-gamma | 0.973 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.055 |
HIA | 0.008 |
CACO-2 | -4.816 |
MDCK | 0.0000176 |
BBB | 0.007 |
PPB | 0.872582 |
VDSS | 3.084 |
FU | 0.122087 |
CYP1A2-inh | 0.609 |
CYP1A2-sub | 0.165 |
CYP2c19-inh | 0.884 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.879 |
CYP2c9-sub | 0.925 |
CYP2d6-inh | 0.166 |
CYP2d6-sub | 0.543 |
CYP3a4-inh | 0.184 |
CYP3a4-sub | 0.095 |
CL | 8.762 |
T12 | 0.043 |
hERG | 0.033 |
Ames | 0.007 |
ROA | 0.256 |
SkinSen | 0.661 |
Carcinogencity | 0.056 |
EI | 0.082 |
Respiratory | 0.126 |
NR-Aromatase | 0.704 |
Antiviral | Yes |
Prediction | 0.881083 |