Chemoinformaics analysis of (-)-Gallocatechin
Molecular Weight | 306.27 | nRot | 1 |
Heavy Atom Molecular Weight | 292.158 | nRig | 17 |
Exact Molecular Weight | 306.074 | nRing | 3 |
Solubility: LogS | -2.975 | nHRing | 1 |
Solubility: LogP | 0.756 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 39.9991 |
nHD | 6 | BPOL | 15.7809 |
QED | 0.437 |
Synth | 3.521 |
Natural Product Likeliness | 2.272 |
NR-PPAR-gamma | 0.792 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.06 |
HIA | 0.043 |
CACO-2 | -6.218 |
MDCK | 0.00000414 |
BBB | 0.017 |
PPB | 0.923831 |
VDSS | 0.533 |
FU | 0.082166 |
CYP1A2-inh | 0.154 |
CYP1A2-sub | 0.12 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.332 |
CYP2c9-sub | 0.589 |
CYP2d6-inh | 0.046 |
CYP2d6-sub | 0.217 |
CYP3a4-inh | 0.153 |
CYP3a4-sub | 0.154 |
CL | 15.724 |
T12 | 0.873 |
hERG | 0.112 |
Ames | 0.433 |
ROA | 0.221 |
SkinSen | 0.963 |
Carcinogencity | 0.047 |
EI | 0.908 |
Respiratory | 0.103 |
NR-Aromatase | 0.499 |
Antiviral | Yes |
Prediction | 0.836236 |