Chemoinformaics analysis of 12,13-EPOXYOLEIC-ACID
Molecular Weight | 295.443 | nRot | 14 |
Heavy Atom Molecular Weight | 264.195 | nRig | 5 |
Exact Molecular Weight | 295.227 | nRing | 1 |
Solubility: LogS | -4.406 | nHRing | 1 |
Solubility: LogP | 5.775 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 53.1366 |
nHD | 1 | BPOL | 33.7034 |
QED | 0.366 |
Synth | 3.531 |
Natural Product Likeliness | 1.687 |
NR-PPAR-gamma | 0.977 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.02 |
CACO-2 | -4.788 |
MDCK | 0.0000332 |
BBB | 0.182 |
PPB | 0.980038 |
VDSS | 0.649 |
FU | 0.0159706 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.358 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.385 |
CYP2c9-inh | 0.197 |
CYP2c9-sub | 0.98 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.03 |
CL | 3.218 |
T12 | 0.607 |
hERG | 0.024 |
Ames | 0.027 |
ROA | 0.078 |
SkinSen | 0.901 |
Carcinogencity | 0.269 |
EI | 0.758 |
Respiratory | 0.911 |
NR-Aromatase | 0.651 |
Antiviral | Yes |
Prediction | 0.588371 |