Chemoinformaics analysis of (-)-Epicatechin gallate
Molecular Weight | 442.376 | nRot | 3 |
Heavy Atom Molecular Weight | 424.232 | nRig | 24 |
Exact Molecular Weight | 442.09 | nRing | 4 |
Solubility: LogS | -3.91 | nHRing | 1 |
Solubility: LogP | 2.244 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 3 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 10 | No. of Arom Bond | 18 |
nHA | 10 | APOL | 56.7623 |
nHD | 7 | BPOL | 22.3977 |
QED | 0.235 |
Synth | 3.608 |
Natural Product Likeliness | 1.842 |
NR-PPAR-gamma | 0.881 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.024 |
Pgp-sub | 0 |
HIA | 0.767 |
CACO-2 | -6.364 |
MDCK | 0.00000484 |
BBB | 0.008 |
PPB | 0.907293 |
VDSS | 0.47 |
FU | 0.0515867 |
CYP1A2-inh | 0.328 |
CYP1A2-sub | 0.09 |
CYP2c19-inh | 0.068 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.611 |
CYP2c9-sub | 0.458 |
CYP2d6-inh | 0.051 |
CYP2d6-sub | 0.232 |
CYP3a4-inh | 0.137 |
CYP3a4-sub | 0.122 |
CL | 17.814 |
T12 | 0.923 |
hERG | 0.041 |
Ames | 0.241 |
ROA | 0.095 |
SkinSen | 0.962 |
Carcinogencity | 0.042 |
EI | 0.932 |
Respiratory | 0.022 |
NR-Aromatase | 0.772 |
Antiviral | Yes |
Prediction | 0.881416 |