Chemoinformaics analysis of Theaflavin
Molecular Weight | 564.499 | nRot | 2 |
Heavy Atom Molecular Weight | 540.307 | nRig | 35 |
Exact Molecular Weight | 564.127 | nRing | 6 |
Solubility: LogS | -4.651 | nHRing | 2 |
Solubility: LogP | 1.666 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 4 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 23 |
No. of Oxygen atom | 12 | No. of Arom Bond | 24 |
nHA | 12 | APOL | 74.057 |
nHD | 9 | BPOL | 28.417 |
QED | 0.16 |
Synth | 4.615 |
Natural Product Likeliness | 1.632 |
NR-PPAR-gamma | 0.927 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.033 |
Pgp-sub | 0.001 |
HIA | 0.968 |
CACO-2 | -6.719 |
MDCK | 0.00000415 |
BBB | 0.005 |
PPB | 0.871552 |
VDSS | 0.597 |
FU | 0.120626 |
CYP1A2-inh | 0.076 |
CYP1A2-sub | 0.087 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0.397 |
CYP2c9-sub | 0.594 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.186 |
CYP3a4-inh | 0.104 |
CYP3a4-sub | 0.075 |
CL | 8.29 |
T12 | 0.67 |
hERG | 0.038 |
Ames | 0.362 |
ROA | 0.191 |
SkinSen | 0.963 |
Carcinogencity | 0.016 |
EI | 0.889 |
Respiratory | 0.023 |
NR-Aromatase | 0.617 |
Antiviral | Yes |
Prediction | 0.746591 |