Chemoinformaics analysis of Theaflavin-3- O-gallate
Molecular Weight | 704.637 | nRot | 4 |
Heavy Atom Molecular Weight | 672.381 | nRig | 42 |
Exact Molecular Weight | 704.174 | nRing | 7 |
Solubility: LogS | -4.112 | nHRing | 2 |
Solubility: LogP | 3.814 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 4 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 15 | No. of Arom Bond | 24 |
nHA | 15 | APOL | 93.4874 |
nHD | 10 | BPOL | 39.0466 |
QED | 0.083 |
Synth | 4.983 |
Natural Product Likeliness | 1.629 |
NR-PPAR-gamma | 0.88 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.258 |
Pgp-sub | 0 |
HIA | 0.992 |
CACO-2 | -6.833 |
MDCK | 0.00000432 |
BBB | 0.001 |
PPB | 0.885556 |
VDSS | 0.389 |
FU | 0.0759103 |
CYP1A2-inh | 0.148 |
CYP1A2-sub | 0.084 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.035 |
CYP2c9-inh | 0.48 |
CYP2c9-sub | 0.223 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.209 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.08 |
CL | 16.171 |
T12 | 0.911 |
hERG | 0.022 |
Ames | 0.086 |
ROA | 0.102 |
SkinSen | 0.971 |
Carcinogencity | 0.02 |
EI | 0.889 |
Respiratory | 0.019 |
NR-Aromatase | 0.555 |
Antiviral | Yes |
Prediction | 0.880138 |