Chemoinformaics analysis of 1-(4-HYDROXY-3-METHOXYPHENYL)-2-BUTANONE
Molecular Weight | 194.23 | nRot | 4 |
Heavy Atom Molecular Weight | 180.118 | nRig | 7 |
Exact Molecular Weight | 194.094 | nRing | 1 |
Solubility: LogS | -1.49 | nHRing | 0 |
Solubility: LogP | 1.41 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 30.1111 |
nHD | 1 | BPOL | 16.6489 |
QED | 0.796 |
Synth | 1.904 |
Natural Product Likeliness | 0.68 |
NR-PPAR-gamma | 0.877 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.296 |
HIA | 0.009 |
CACO-2 | -4.481 |
MDCK | 0.0000289 |
BBB | 0.104 |
PPB | 0.531133 |
VDSS | 0.932 |
FU | 0.275377 |
CYP1A2-inh | 0.326 |
CYP1A2-sub | 0.873 |
CYP2c19-inh | 0.327 |
CYP2c19-sub | 0.794 |
CYP2c9-inh | 0.22 |
CYP2c9-sub | 0.816 |
CYP2d6-inh | 0.151 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.106 |
CYP3a4-sub | 0.417 |
CL | 14.211 |
T12 | 0.917 |
hERG | 0.027 |
Ames | 0.191 |
ROA | 0.148 |
SkinSen | 0.206 |
Carcinogencity | 0.051 |
EI | 0.739 |
Respiratory | 0.188 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.708618 |