Chemoinformaics analysis of 1,2,4,6-Tetra-O-galloyl?D-glucoside
Molecular Weight | 788.576 | nRot | 9 |
Heavy Atom Molecular Weight | 760.352 | nRig | 34 |
Exact Molecular Weight | 788.107 | nRing | 5 |
Solubility: LogS | -2.22 | nHRing | 1 |
Solubility: LogP | 1.561 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 4 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 34 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 22 | No. of Arom Bond | 24 |
nHA | 22 | APOL | 93.0942 |
nHD | 13 | BPOL | 40.2418 |
QED | 0.063 |
Synth | 4.547 |
Natural Product Likeliness | 0.84 |
NR-PPAR-gamma | 0.54 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.153 |
Pgp-sub | 0 |
HIA | 0.996 |
CACO-2 | -7.067 |
MDCK | 0.00000921 |
BBB | 0.004 |
PPB | 0.831468 |
VDSS | 0.394 |
FU | 0.249643 |
CYP1A2-inh | 0.382 |
CYP1A2-sub | 0.009 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.017 |
CYP2c9-inh | 0.32 |
CYP2c9-sub | 0.017 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.07 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.002 |
CL | 12.987 |
T12 | 0.982 |
hERG | 0.077 |
Ames | 0.057 |
ROA | 0 |
SkinSen | 0.967 |
Carcinogencity | 0.012 |
EI | 0.937 |
Respiratory | 0.001 |
NR-Aromatase | 0.463 |
Antiviral | Yes |
Prediction | 0.791574 |