Chemoinformaics analysis of 4-(4-METHOXYPHENYL)-2-BUTANONE
Molecular Weight | 178.231 | nRot | 4 |
Heavy Atom Molecular Weight | 164.119 | nRig | 7 |
Exact Molecular Weight | 178.099 | nRing | 1 |
Solubility: LogS | -2.213 | nHRing | 0 |
Solubility: LogP | 1.68 | 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 | 0 | BPOL | 16.6489 |
QED | 0.706 |
Synth | 1.461 |
Natural Product Likeliness | 0.039 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.004 |
HIA | 0.006 |
CACO-2 | -4.427 |
MDCK | 0.0000244 |
BBB | 0.855 |
PPB | 0.868926 |
VDSS | 0.635 |
FU | 0.067639 |
CYP1A2-inh | 0.933 |
CYP1A2-sub | 0.963 |
CYP2c19-inh | 0.916 |
CYP2c19-sub | 0.873 |
CYP2c9-inh | 0.478 |
CYP2c9-sub | 0.902 |
CYP2d6-inh | 0.426 |
CYP2d6-sub | 0.92 |
CYP3a4-inh | 0.128 |
CYP3a4-sub | 0.466 |
CL | 9.919 |
T12 | 0.729 |
hERG | 0.139 |
Ames | 0.012 |
ROA | 0.035 |
SkinSen | 0.51 |
Carcinogencity | 0.525 |
EI | 0.984 |
Respiratory | 0.034 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.712331 |