Chemoinformaics analysis of Pyrogallic acid
Molecular Weight | 126.111 | nRot | 0 |
Heavy Atom Molecular Weight | 120.063 | nRig | 6 |
Exact Molecular Weight | 126.032 | nRing | 1 |
Solubility: LogS | 0.328 | nHRing | 0 |
Solubility: LogP | 0.458 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 16.4268 |
nHD | 3 | BPOL | 6.01924 |
QED | 0.45 |
Synth | 1.899 |
Natural Product Likeliness | 0.798 |
NR-PPAR-gamma | 0.695 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.046 |
CACO-2 | -4.895 |
MDCK | 0.000014 |
BBB | 0.043 |
PPB | 0.711039 |
VDSS | 0.307 |
FU | 0.216426 |
CYP1A2-inh | 0.102 |
CYP1A2-sub | 0.305 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.1 |
CYP2c9-sub | 0.627 |
CYP2d6-inh | 0.08 |
CYP2d6-sub | 0.374 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.133 |
CL | 19.339 |
T12 | 0.935 |
hERG | 0.01 |
Ames | 0.7 |
ROA | 0.559 |
SkinSen | 0.948 |
Carcinogencity | 0.638 |
EI | 0.975 |
Respiratory | 0.84 |
NR-Aromatase | 0.029 |
Antiviral | No |
Prediction | 0.89246 |