Chemoinformaics analysis of Epigallocatechin
Molecular Weight | 306.27 | nRot | 1 |
Heavy Atom Molecular Weight | 292.158 | nRig | 17 |
Exact Molecular Weight | 306.074 | nRing | 3 |
Solubility: LogS | -2.88 | nHRing | 1 |
Solubility: LogP | 0.736 | 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 | 0.921 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.003 |
HIA | 0.274 |
CACO-2 | -6.306 |
MDCK | 0.00000389 |
BBB | 0.019 |
PPB | 0.911575 |
VDSS | 0.572 |
FU | 0.0979995 |
CYP1A2-inh | 0.095 |
CYP1A2-sub | 0.124 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.174 |
CYP2c9-sub | 0.52 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.224 |
CYP3a4-inh | 0.142 |
CYP3a4-sub | 0.15 |
CL | 17.081 |
T12 | 0.87 |
hERG | 0.067 |
Ames | 0.437 |
ROA | 0.187 |
SkinSen | 0.958 |
Carcinogencity | 0.036 |
EI | 0.902 |
Respiratory | 0.085 |
NR-Aromatase | 0.623 |
Antiviral | Yes |
Prediction | 0.836236 |