Chemoinformaics analysis of 7,10-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 | -5.954 | nHRing | 0 |
Solubility: LogP | 6.412 | 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 | 2.313 |
Natural Product Likeliness | 1.03 |
NR-PPAR-gamma | 0.056 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.02 |
Pgp-sub | 0.002 |
HIA | 0.043 |
CACO-2 | -4.796 |
MDCK | 0.0000317 |
BBB | 0.146 |
PPB | 0.998689 |
VDSS | 3.059 |
FU | 0.0086054 |
CYP1A2-inh | 0.814 |
CYP1A2-sub | 0.231 |
CYP2c19-inh | 0.558 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.487 |
CYP2c9-sub | 0.974 |
CYP2d6-inh | 0.628 |
CYP2d6-sub | 0.418 |
CYP3a4-inh | 0.741 |
CYP3a4-sub | 0.075 |
CL | 3.484 |
T12 | 0.79 |
hERG | 0.174 |
Ames | 0.002 |
ROA | 0.008 |
SkinSen | 0.966 |
Carcinogencity | 0.062 |
EI | 0.951 |
Respiratory | 0.72 |
NR-Aromatase | 0.067 |
Antiviral | No |
Prediction | 0.599226 |