Chemoinformaics analysis of (E)-1-(2,6-DIHYDROXY-3,4-DIMETHOXYPHENYL)-3-PHENYLPROP-2-EN-1-ONE
Molecular Weight | 300.31 | nRot | 5 |
Heavy Atom Molecular Weight | 284.182 | nRig | 14 |
Exact Molecular Weight | 300.1 | nRing | 2 |
Solubility: LogS | -4.012 | nHRing | 0 |
Solubility: LogP | 3.419 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 43.0687 |
nHD | 2 | BPOL | 20.3913 |
QED | 0.655 |
Synth | 2.186 |
Natural Product Likeliness | 0.953 |
NR-PPAR-gamma | 0.942 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.173 |
Pgp-sub | 0.001 |
HIA | 0.009 |
CACO-2 | -4.861 |
MDCK | 0.0000195 |
BBB | 0.088 |
PPB | 1.00614 |
VDSS | 0.405 |
FU | 0.0146604 |
CYP1A2-inh | 0.964 |
CYP1A2-sub | 0.833 |
CYP2c19-inh | 0.606 |
CYP2c19-sub | 0.311 |
CYP2c9-inh | 0.792 |
CYP2c9-sub | 0.845 |
CYP2d6-inh | 0.63 |
CYP2d6-sub | 0.77 |
CYP3a4-inh | 0.687 |
CYP3a4-sub | 0.251 |
CL | 9.452 |
T12 | 0.78 |
hERG | 0.087 |
Ames | 0.544 |
ROA | 0.807 |
SkinSen | 0.94 |
Carcinogencity | 0.549 |
EI | 0.919 |
Respiratory | 0.875 |
NR-Aromatase | 0.803 |
Antiviral | Yes |
Prediction | 0.815495 |