Chemoinformaics analysis of TETRAGALLOYLQUINIC-ACID
Molecular Weight | 800.587 | nRot | 9 |
Heavy Atom Molecular Weight | 772.363 | nRig | 35 |
Exact Molecular Weight | 800.107 | nRing | 5 |
Solubility: LogS | -2.246 | nHRing | 0 |
Solubility: LogP | 1.654 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 57 | No. of Aromatic Carbocycles | 4 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | 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 | 21 | APOL | 94.7642 |
nHD | 13 | BPOL | 39.3738 |
QED | 0.065 |
Synth | 4.23 |
Natural Product Likeliness | 0.854 |
NR-PPAR-gamma | 0.145 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.997 |
CACO-2 | -6.878 |
MDCK | 0.00000871 |
BBB | 0.002 |
PPB | 0.827467 |
VDSS | 0.368 |
FU | 0.219534 |
CYP1A2-inh | 0.339 |
CYP1A2-sub | 0.008 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.017 |
CYP2c9-inh | 0.361 |
CYP2c9-sub | 0.013 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.024 |
CL | 9.583 |
T12 | 0.989 |
hERG | 0.014 |
Ames | 0.015 |
ROA | 0 |
SkinSen | 0.958 |
Carcinogencity | 0.001 |
EI | 0.937 |
Respiratory | 0.001 |
NR-Aromatase | 0.152 |
Antiviral | Yes |
Prediction | 0.807749 |