Chemoinformaics analysis of Epicatechin-3-glucoside
Molecular Weight | 452.412 | nRot | 4 |
Heavy Atom Molecular Weight | 428.22 | nRig | 23 |
Exact Molecular Weight | 452.132 | nRing | 4 |
Solubility: LogS | -3.044 | nHRing | 2 |
Solubility: LogP | -0.634 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 59.895 |
nHD | 8 | BPOL | 29.285 |
QED | 0.276 |
Synth | 4.3 |
Natural Product Likeliness | 2.416 |
NR-PPAR-gamma | 0.677 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.104 |
HIA | 0.932 |
CACO-2 | -6.464 |
MDCK | 0.000011 |
BBB | 0.271 |
PPB | 0.8314 |
VDSS | 0.648 |
FU | 0.1867 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.04 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.515 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.221 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.062 |
CL | 5.782 |
T12 | 0.675 |
hERG | 0.014 |
Ames | 0.526 |
ROA | 0.187 |
SkinSen | 0.743 |
Carcinogencity | 0.073 |
EI | 0.029 |
Respiratory | 0.028 |
NR-Aromatase | 0.848 |
Antiviral | Yes |
Prediction | 0.772514 |