Chemoinformaics analysis of Catechin-(4-Alpha-8)-Epigallocatechin-3-Gallate
Molecular Weight | 746.63 | nRot | 5 |
Heavy Atom Molecular Weight | 716.39 | nRig | 41 |
Exact Molecular Weight | 746.148 | nRing | 7 |
Solubility: LogS | -3.875 | nHRing | 2 |
Solubility: LogP | 2.423 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 5 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 17 | No. of Arom Bond | 30 |
nHA | 17 | APOL | 95.4278 |
nHD | 13 | BPOL | 36.1722 |
QED | 0.09 |
Synth | 4.926 |
Natural Product Likeliness | 1.785 |
NR-PPAR-gamma | 0.748 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.045 |
Pgp-sub | 0 |
HIA | 0.994 |
CACO-2 | -7.036 |
MDCK | 0.00000386 |
BBB | 0 |
PPB | 0.821853 |
VDSS | 0.362 |
FU | 0.142208 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.029 |
CYP2c9-inh | 0.394 |
CYP2c9-sub | 0.257 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.162 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.153 |
CL | 14.148 |
T12 | 0.814 |
hERG | 0.02 |
Ames | 0.102 |
ROA | 0.099 |
SkinSen | 0.978 |
Carcinogencity | 0.014 |
EI | 0.935 |
Respiratory | 0.004 |
NR-Aromatase | 0.452 |
Antiviral | Yes |
Prediction | 0.802127 |