Chemoinformaics analysis of epi-catechin-(4-beta-6)-epi-catechin-(4-beta-6)-epi-catechin
Molecular Weight | 866.781 | nRot | 5 |
Heavy Atom Molecular Weight | 828.477 | nRig | 51 |
Exact Molecular Weight | 866.206 | nRing | 9 |
Solubility: LogS | -3.836 | nHRing | 3 |
Solubility: LogP | 2.452 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 101 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 63 | No. of Aromatic Carbocycles | 6 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 45 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 36 |
No. of Oxygen atom | 18 | No. of Arom Bond | 36 |
nHA | 18 | APOL | 114.924 |
nHD | 15 | BPOL | 43.3299 |
QED | 0.106 |
Synth | 5.427 |
Natural Product Likeliness | 1.465 |
NR-PPAR-gamma | 0.873 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.054 |
Pgp-sub | 0 |
HIA | 0.998 |
CACO-2 | -7.101 |
MDCK | 0.00000231 |
BBB | 0 |
PPB | 0.844052 |
VDSS | 0.217 |
FU | 0.135099 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0.211 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.188 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.79 |
CL | 11.014 |
T12 | 0.329 |
hERG | 0.005 |
Ames | 0.127 |
ROA | 0.756 |
SkinSen | 0.963 |
Carcinogencity | 0.014 |
EI | 0.919 |
Respiratory | 0.004 |
NR-Aromatase | 0.666 |
Antiviral | Yes |
Prediction | 0.741747 |