Chemoinformaics analysis of 1,3,4,6-tetra-o-galloyl-beta-d-glucose
Molecular Weight | 582.697 | nRot | 8 |
Heavy Atom Molecular Weight | 544.393 | nRig | 6 |
Exact Molecular Weight | 582.273 | nRing | 6 |
Solubility: LogS | -2.356 | nHRing | 2 |
Solubility: LogP | 3.1 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 90.8001 |
nHD | 4 | BPOL | 45.6099 |
QED | 0.6 |
Synth | 1.607 |
Natural Product Likeliness | -1.123 |
NR-PPAR-gamma | 0.044 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.002 |
CACO-2 | -4.268 |
MDCK | 0.0000226 |
BBB | 0.963 |
PPB | 0.839674 |
VDSS | 2.476 |
FU | 0.157391 |
CYP1A2-inh | 0.936 |
CYP1A2-sub | 0.803 |
CYP2c19-inh | 0.459 |
CYP2c19-sub | 0.303 |
CYP2c9-inh | 0.153 |
CYP2c9-sub | 0.672 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.362 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.22 |
CL | 4.573 |
T12 | 0.533 |
hERG | 0.065 |
Ames | 0.017 |
ROA | 0.363 |
SkinSen | 0.765 |
Carcinogencity | 0.09 |
EI | 0.99 |
Respiratory | 0.93 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.825835 |