Chemoinformaics analysis of (E)-oct-3-ene-2,7-dione
Molecular Weight | 140.182 | nRot | 4 |
Heavy Atom Molecular Weight | 128.086 | nRig | 3 |
Exact Molecular Weight | 140.084 | nRing | 0 |
Solubility: LogS | 0.248 | nHRing | 0 |
Solubility: LogP | 0.042 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 22.9655 |
nHD | 0 | BPOL | 13.7745 |
QED | 0.554 |
Synth | 2.548 |
Natural Product Likeliness | 1.924 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.005 |
HIA | 0.012 |
CACO-2 | -4.427 |
MDCK | 0.0000292 |
BBB | 0.997 |
PPB | 0.65426 |
VDSS | 0.57 |
FU | 0.47578 |
CYP1A2-inh | 0.058 |
CYP1A2-sub | 0.515 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.707 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.696 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.646 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.268 |
CL | 5.488 |
T12 | 0.866 |
hERG | 0.016 |
Ames | 0.276 |
ROA | 0.231 |
SkinSen | 0.95 |
Carcinogencity | 0.902 |
EI | 0.985 |
Respiratory | 0.805 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.950486 |