Chemoinformaics analysis of 1-(4-HYDROXYPHENYL)PENTAN-1-ONE
Molecular Weight | 178.231 | nRot | 4 |
Heavy Atom Molecular Weight | 164.119 | nRig | 2 |
Exact Molecular Weight | 178.099 | nRing | 1 |
Solubility: LogS | -3.782 | nHRing | 0 |
Solubility: LogP | 4.091 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | 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 | 14 | 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 | 29.3091 |
nHD | 1 | BPOL | 14.9129 |
QED | 0.356 |
Synth | 2.906 |
Natural Product Likeliness | 0.822 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.313 |
MDCK | 0.000021 |
BBB | 0.948 |
PPB | 0.836221 |
VDSS | 1.138 |
FU | 0.230068 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.394 |
CYP2c19-inh | 0.817 |
CYP2c19-sub | 0.7 |
CYP2c9-inh | 0.462 |
CYP2c9-sub | 0.375 |
CYP2d6-inh | 0.088 |
CYP2d6-sub | 0.092 |
CYP3a4-inh | 0.478 |
CYP3a4-sub | 0.22 |
CL | 10.004 |
T12 | 0.292 |
hERG | 0.014 |
Ames | 0.008 |
ROA | 0.036 |
SkinSen | 0.486 |
Carcinogencity | 0.052 |
EI | 0.987 |
Respiratory | 0.225 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.710331 |