Chemoinformaics analysis of 2,4,6-Tri-O-galloyl-D-glucose
Molecular Weight | 636.471 | nRot | 11 |
Heavy Atom Molecular Weight | 612.279 | nRig | 18 |
Exact Molecular Weight | 636.096 | nRing | 3 |
Solubility: LogS | -4.82 | nHRing | 0 |
Solubility: LogP | 2.788 | No. of Aliphatic Rings | 0 |
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 | 0 |
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 | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 0 |
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 | 32.757 |
QED | 0.586 |
Synth | 2.059 |
Natural Product Likeliness | 0.591 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.096 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.715 |
MDCK | 0.0000175 |
BBB | 0.331 |
PPB | 0.949814 |
VDSS | 1.148 |
FU | 0.028076 |
CYP1A2-inh | 0.965 |
CYP1A2-sub | 0.485 |
CYP2c19-inh | 0.462 |
CYP2c19-sub | 0.117 |
CYP2c9-inh | 0.474 |
CYP2c9-sub | 0.493 |
CYP2d6-inh | 0.057 |
CYP2d6-sub | 0.493 |
CYP3a4-inh | 0.526 |
CYP3a4-sub | 0.17 |
CL | 3.87 |
T12 | 0.069 |
hERG | 0.035 |
Ames | 0.938 |
ROA | 0.564 |
SkinSen | 0.141 |
Carcinogencity | 0.927 |
EI | 0.982 |
Respiratory | 0.379 |
NR-Aromatase | 0.841 |
Antiviral | Yes |
Prediction | 0.655249 |