Chemoinformaics analysis of Pentagalloyl Glucose
Molecular Weight | 940.681 | nRot | 11 |
Heavy Atom Molecular Weight | 908.425 | nRig | 41 |
Exact Molecular Weight | 940.118 | nRing | 6 |
Solubility: LogS | -1.682 | nHRing | 1 |
Solubility: LogP | 2.17 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 5 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 41 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 26 | No. of Arom Bond | 30 |
nHA | 26 | APOL | 110.659 |
nHD | 15 | BPOL | 46.8586 |
QED | 0.051 |
Synth | 4.753 |
Natural Product Likeliness | 0.617 |
NR-PPAR-gamma | 0.339 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.328 |
Pgp-sub | 0 |
HIA | 0.999 |
CACO-2 | -7.222 |
MDCK | 0.00000829 |
BBB | 0.001 |
PPB | 0.833234 |
VDSS | 0.289 |
FU | 0.33342 |
CYP1A2-inh | 0.499 |
CYP1A2-sub | 0.004 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.011 |
CYP2c9-inh | 0.243 |
CYP2c9-sub | 0.009 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.052 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.002 |
CL | 14.481 |
T12 | 0.985 |
hERG | 0.049 |
Ames | 0.037 |
ROA | 0 |
SkinSen | 0.975 |
Carcinogencity | 0.009 |
EI | 0.96 |
Respiratory | 0 |
NR-Aromatase | 0.332 |
Antiviral | Yes |
Prediction | 0.661582 |