Chemoinformaics analysis of Methyl gallate
Molecular Weight | 184.147 | nRot | 1 |
Heavy Atom Molecular Weight | 176.083 | nRig | 7 |
Exact Molecular Weight | 184.037 | nRing | 1 |
Solubility: LogS | -1.232 | nHRing | 0 |
Solubility: LogP | 1.033 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 22.7043 |
nHD | 3 | BPOL | 10.6297 |
QED | 0.439 |
Synth | 2.055 |
Natural Product Likeliness | 0.711 |
NR-PPAR-gamma | 0.102 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.025 |
CACO-2 | -5.036 |
MDCK | 0.0000113 |
BBB | 0.154 |
PPB | 0.853825 |
VDSS | 0.494 |
FU | 0.123761 |
CYP1A2-inh | 0.602 |
CYP1A2-sub | 0.648 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.233 |
CYP2c9-sub | 0.437 |
CYP2d6-inh | 0.07 |
CYP2d6-sub | 0.222 |
CYP3a4-inh | 0.109 |
CYP3a4-sub | 0.107 |
CL | 16.935 |
T12 | 0.942 |
hERG | 0.021 |
Ames | 0.225 |
ROA | 0.012 |
SkinSen | 0.92 |
Carcinogencity | 0.029 |
EI | 0.939 |
Respiratory | 0.145 |
NR-Aromatase | 0.025 |
Antiviral | No |
Prediction | 0.878418 |