Chemoinformaics analysis of Gallic acid
Molecular Weight | 170.12 | nRot | 1 |
Heavy Atom Molecular Weight | 164.072 | nRig | 7 |
Exact Molecular Weight | 170.022 | nRing | 1 |
Solubility: LogS | -1.22 | nHRing | 0 |
Solubility: LogP | 0.645 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | 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 | 7 | 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 | 4 | APOL | 19.7008 |
nHD | 4 | BPOL | 6.88724 |
QED | 0.46 |
Synth | 2.095 |
Natural Product Likeliness | 0.981 |
NR-PPAR-gamma | 0.104 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.085 |
CACO-2 | -5.728 |
MDCK | 0.00000511 |
BBB | 0.099 |
PPB | 0.53494 |
VDSS | 0.466 |
FU | 0.335908 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.075 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.188 |
CYP2c9-sub | 0.061 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.115 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.019 |
CL | 10.108 |
T12 | 0.947 |
hERG | 0.017 |
Ames | 0.053 |
ROA | 0.03 |
SkinSen | 0.871 |
Carcinogencity | 0.024 |
EI | 0.908 |
Respiratory | 0.381 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.859715 |