Chemoinformaics analysis of 4-Oxo-?-ionone
Molecular Weight | 206.285 | nRot | 2 |
Heavy Atom Molecular Weight | 188.141 | nRig | 9 |
Exact Molecular Weight | 206.131 | nRing | 1 |
Solubility: LogS | -2.188 | nHRing | 0 |
Solubility: LogP | 1.952 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 35.3163 |
nHD | 0 | BPOL | 19.7937 |
QED | 0.651 |
Synth | 3.187 |
Natural Product Likeliness | 1.638 |
NR-PPAR-gamma | 0.947 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.853 |
Pgp-sub | 0.095 |
HIA | 0.012 |
CACO-2 | -4.772 |
MDCK | 0.0000367 |
BBB | 0.974 |
PPB | 0.684362 |
VDSS | 0.918 |
FU | 0.332378 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.139 |
CYP2c19-inh | 0.228 |
CYP2c19-sub | 0.873 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.586 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.756 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.445 |
CL | 3.617 |
T12 | 0.856 |
hERG | 0.015 |
Ames | 0.485 |
ROA | 0.627 |
SkinSen | 0.856 |
Carcinogencity | 0.865 |
EI | 0.757 |
Respiratory | 0.982 |
NR-Aromatase | 0.052 |
Antiviral | Yes |
Prediction | 0.619915 |