Chemoinformaics analysis of DEGALLOYL-THEASINENSIN-F
Molecular Weight | 594.525 | nRot | 3 |
Heavy Atom Molecular Weight | 568.317 | nRig | 34 |
Exact Molecular Weight | 594.137 | nRing | 6 |
Solubility: LogS | -4.281 | nHRing | 2 |
Solubility: LogP | 1.418 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 4 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 13 | No. of Arom Bond | 24 |
nHA | 13 | APOL | 77.8626 |
nHD | 11 | BPOL | 29.5554 |
QED | 0.153 |
Synth | 4.584 |
Natural Product Likeliness | 1.548 |
NR-PPAR-gamma | 0.848 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.045 |
Pgp-sub | 0 |
HIA | 0.991 |
CACO-2 | -6.965 |
MDCK | 0.00000364 |
BBB | 0.008 |
PPB | 0.863952 |
VDSS | 0.444 |
FU | 0.104697 |
CYP1A2-inh | 0.099 |
CYP1A2-sub | 0.081 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.036 |
CYP2c9-inh | 0.361 |
CYP2c9-sub | 0.359 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.201 |
CYP3a4-inh | 0.064 |
CYP3a4-sub | 0.059 |
CL | 14.834 |
T12 | 0.836 |
hERG | 0.104 |
Ames | 0.186 |
ROA | 0.077 |
SkinSen | 0.972 |
Carcinogencity | 0.01 |
EI | 0.898 |
Respiratory | 0.016 |
NR-Aromatase | 0.735 |
Antiviral | Yes |
Prediction | 0.790612 |