Chemoinformaics analysis of 11,14-Octadecadienoic acid, methyl ester
Molecular Weight | 294.479 | nRot | 14 |
Heavy Atom Molecular Weight | 260.207 | nRig | 3 |
Exact Molecular Weight | 294.256 | nRing | 0 |
Solubility: LogS | -5.925 | nHRing | 0 |
Solubility: LogP | 6.404 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | 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 | 56.005 |
nHD | 0 | BPOL | 36.713 |
QED | 0.224 |
Synth | 2.362 |
Natural Product Likeliness | 1.057 |
NR-PPAR-gamma | 0.068 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.002 |
HIA | 0.041 |
CACO-2 | -4.794 |
MDCK | 0.0000318 |
BBB | 0.145 |
PPB | 0.998904 |
VDSS | 3.088 |
FU | 0.00867003 |
CYP1A2-inh | 0.787 |
CYP1A2-sub | 0.224 |
CYP2c19-inh | 0.554 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.478 |
CYP2c9-sub | 0.976 |
CYP2d6-inh | 0.618 |
CYP2d6-sub | 0.498 |
CYP3a4-inh | 0.737 |
CYP3a4-sub | 0.074 |
CL | 3.48 |
T12 | 0.788 |
hERG | 0.166 |
Ames | 0.002 |
ROA | 0.008 |
SkinSen | 0.965 |
Carcinogencity | 0.059 |
EI | 0.949 |
Respiratory | 0.688 |
NR-Aromatase | 0.059 |
Antiviral | No |
Prediction | 0.599226 |