Chemoinformaics analysis of 1,2,6-Trigalloylglucose
Molecular Weight | 636.471 | nRot | 7 |
Heavy Atom Molecular Weight | 612.279 | nRig | 27 |
Exact Molecular Weight | 636.096 | nRing | 4 |
Solubility: LogS | -2.638 | nHRing | 1 |
Solubility: LogP | 1.217 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 3 |
nHetero | 18 | 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 | 27 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 18 | No. of Arom Bond | 18 |
nHA | 18 | APOL | 75.529 |
nHD | 11 | BPOL | 33.625 |
QED | 0.09 |
Synth | 4.311 |
Natural Product Likeliness | 1.085 |
NR-PPAR-gamma | 0.269 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.037 |
Pgp-sub | 0.004 |
HIA | 0.95 |
CACO-2 | -6.953 |
MDCK | 0.0000131 |
BBB | 0.024 |
PPB | 0.85729 |
VDSS | 0.487 |
FU | 0.186991 |
CYP1A2-inh | 0.5 |
CYP1A2-sub | 0.011 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.023 |
CYP2c9-inh | 0.417 |
CYP2c9-sub | 0.031 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.088 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.003 |
CL | 12.374 |
T12 | 0.978 |
hERG | 0.389 |
Ames | 0.083 |
ROA | 0 |
SkinSen | 0.966 |
Carcinogencity | 0.021 |
EI | 0.937 |
Respiratory | 0.003 |
NR-Aromatase | 0.389 |
Antiviral | Yes |
Prediction | 0.737167 |