Chemoinformaics analysis of 4-HYDROXYACETOPHENONE
Molecular Weight | 136.15 | nRot | 1 |
Heavy Atom Molecular Weight | 128.086 | nRig | 7 |
Exact Molecular Weight | 136.052 | nRing | 1 |
Solubility: LogS | -1.127 | nHRing | 0 |
Solubility: LogP | 1.24 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 20.2983 |
nHD | 1 | BPOL | 8.89366 |
QED | 0.595 |
Synth | 1.42 |
Natural Product Likeliness | 0.141 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.005 |
CACO-2 | -4.411 |
MDCK | 0.000019 |
BBB | 0.218 |
PPB | 0.632693 |
VDSS | 0.675 |
FU | 0.337795 |
CYP1A2-inh | 0.942 |
CYP1A2-sub | 0.55 |
CYP2c19-inh | 0.565 |
CYP2c19-sub | 0.085 |
CYP2c9-inh | 0.135 |
CYP2c9-sub | 0.897 |
CYP2d6-inh | 0.08 |
CYP2d6-sub | 0.708 |
CYP3a4-inh | 0.083 |
CYP3a4-sub | 0.282 |
CL | 9.422 |
T12 | 0.877 |
hERG | 0.04 |
Ames | 0.066 |
ROA | 0.538 |
SkinSen | 0.283 |
Carcinogencity | 0.638 |
EI | 0.994 |
Respiratory | 0.295 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.888946 |