Chemoinformaics analysis of THEAFLAVIN-3-GALLATE
Molecular Weight | 716.604 | nRot | 4 |
Heavy Atom Molecular Weight | 688.38 | nRig | 42 |
Exact Molecular Weight | 716.138 | nRing | 7 |
Solubility: LogS | -4.583 | nHRing | 2 |
Solubility: LogP | 2.599 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 5 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | 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 | 29 |
No. of Oxygen atom | 16 | No. of Arom Bond | 30 |
nHA | 16 | APOL | 91.6222 |
nHD | 11 | BPOL | 35.0338 |
QED | 0.094 |
Synth | 4.888 |
Natural Product Likeliness | 1.576 |
NR-PPAR-gamma | 0.808 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.092 |
Pgp-sub | 0 |
HIA | 0.994 |
CACO-2 | -6.909 |
MDCK | 0.00000375 |
BBB | 0.001 |
PPB | 0.845026 |
VDSS | 0.463 |
FU | 0.151705 |
CYP1A2-inh | 0.15 |
CYP1A2-sub | 0.059 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.03 |
CYP2c9-inh | 0.546 |
CYP2c9-sub | 0.219 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.155 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.059 |
CL | 9.496 |
T12 | 0.842 |
hERG | 0.032 |
Ames | 0.13 |
ROA | 0.063 |
SkinSen | 0.974 |
Carcinogencity | 0.009 |
EI | 0.924 |
Respiratory | 0.006 |
NR-Aromatase | 0.425 |
Antiviral | Yes |
Prediction | 0.836989 |