Chemoinformaics analysis of Tetrahydroxymonomethoxyflavone-Beta-D-Glucoside
Molecular Weight | 494.405 | nRot | 5 |
Heavy Atom Molecular Weight | 472.229 | nRig | 24 |
Exact Molecular Weight | 494.106 | nRing | 4 |
Solubility: LogS | -3.024 | nHRing | 2 |
Solubility: LogP | 0.111 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 13 | No. of Arom Bond | 17 |
nHA | 13 | APOL | 61.8354 |
nHD | 8 | BPOL | 29.8826 |
QED | 0.165 |
Synth | 4.062 |
Natural Product Likeliness | 1.877 |
NR-PPAR-gamma | 0.812 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.99 |
Pgp-sub | 0.303 |
HIA | 0.546 |
CACO-2 | -6.2 |
MDCK | 0.00001 |
BBB | 0.014 |
PPB | 0.842133 |
VDSS | 0.917 |
FU | 0.190147 |
CYP1A2-inh | 0.084 |
CYP1A2-sub | 0.081 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.095 |
CYP2d6-inh | 0.042 |
CYP2d6-sub | 0.143 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.009 |
CL | 1.67 |
T12 | 0.944 |
hERG | 0.157 |
Ames | 0.835 |
ROA | 0.022 |
SkinSen | 0.868 |
Carcinogencity | 0.057 |
EI | 0.186 |
Respiratory | 0.016 |
NR-Aromatase | 0.832 |
Antiviral | Yes |
Prediction | 0.858106 |