Chemoinformaics analysis of 6-O-galloyl-beta-D-glucose
Molecular Weight | 332.261 | nRot | 3 |
Heavy Atom Molecular Weight | 316.133 | nRig | 13 |
Exact Molecular Weight | 332.074 | nRing | 2 |
Solubility: LogS | -1.017 | nHRing | 1 |
Solubility: LogP | -0.874 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 40.3987 |
nHD | 7 | BPOL | 20.3913 |
QED | 0.236 |
Synth | 3.739 |
Natural Product Likeliness | 1.7 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.883 |
HIA | 0.846 |
CACO-2 | -6.378 |
MDCK | 0.0000279 |
BBB | 0.258 |
PPB | 0.767236 |
VDSS | 0.582 |
FU | 0.309878 |
CYP1A2-inh | 0.084 |
CYP1A2-sub | 0.028 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.117 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.136 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.014 |
CL | 6.179 |
T12 | 0.934 |
hERG | 0.171 |
Ames | 0.56 |
ROA | 0.005 |
SkinSen | 0.928 |
Carcinogencity | 0.044 |
EI | 0.697 |
Respiratory | 0.021 |
NR-Aromatase | 0.016 |
Antiviral | No |
Prediction | 0.529992 |