Chemoinformaics analysis of (E)-1-(2-HYDROXY-3,4,5,6-TETRAMETHOXYPHENYL)-3-PHENYLPROP-2-EN-1-ONE
Molecular Weight | 344.363 | nRot | 7 |
Heavy Atom Molecular Weight | 324.203 | nRig | 14 |
Exact Molecular Weight | 344.126 | nRing | 2 |
Solubility: LogS | -3.847 | nHRing | 0 |
Solubility: LogP | 3.08 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 49.8779 |
nHD | 1 | BPOL | 27.8761 |
QED | 0.613 |
Synth | 2.334 |
Natural Product Likeliness | 0.795 |
NR-PPAR-gamma | 0.422 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.717 |
MDCK | 0.000018 |
BBB | 0.062 |
PPB | 0.97772 |
VDSS | 0.404 |
FU | 0.0640592 |
CYP1A2-inh | 0.805 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.741 |
CYP2c19-sub | 0.875 |
CYP2c9-inh | 0.748 |
CYP2c9-sub | 0.862 |
CYP2d6-inh | 0.087 |
CYP2d6-sub | 0.779 |
CYP3a4-inh | 0.711 |
CYP3a4-sub | 0.749 |
CL | 4.748 |
T12 | 0.615 |
hERG | 0.275 |
Ames | 0.119 |
ROA | 0.786 |
SkinSen | 0.941 |
Carcinogencity | 0.27 |
EI | 0.807 |
Respiratory | 0.913 |
NR-Aromatase | 0.842 |
Antiviral | Yes |
Prediction | 0.768344 |