Chemoinformaics analysis of (2E)-1-(2-HYDROXYPHENYL) PENT-2-EN-1-ONE
Molecular Weight | 176.215 | nRot | 3 |
Heavy Atom Molecular Weight | 164.119 | nRig | 8 |
Exact Molecular Weight | 176.084 | nRing | 1 |
Solubility: LogS | -2.865 | nHRing | 0 |
Solubility: LogP | 3.215 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 27.9755 |
nHD | 1 | BPOL | 12.9065 |
QED | 0.567 |
Synth | 2.324 |
Natural Product Likeliness | 0.718 |
NR-PPAR-gamma | 0.165 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.412 |
MDCK | 0.0000321 |
BBB | 0.52 |
PPB | 0.911 |
VDSS | 1.14 |
FU | 0.0933588 |
CYP1A2-inh | 0.924 |
CYP1A2-sub | 0.273 |
CYP2c19-inh | 0.709 |
CYP2c19-sub | 0.122 |
CYP2c9-inh | 0.315 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.422 |
CYP2d6-sub | 0.564 |
CYP3a4-inh | 0.15 |
CYP3a4-sub | 0.189 |
CL | 14.879 |
T12 | 0.796 |
hERG | 0.003 |
Ames | 0.391 |
ROA | 0.531 |
SkinSen | 0.459 |
Carcinogencity | 0.703 |
EI | 0.984 |
Respiratory | 0.276 |
NR-Aromatase | 0.033 |
Antiviral | No |
Prediction | 0.701707 |