Chemoinformaics analysis of Ethyl-Linolate
Molecular Weight | 308.506 | nRot | 15 |
Heavy Atom Molecular Weight | 272.218 | nRig | 3 |
Exact Molecular Weight | 308.272 | nRing | 0 |
Solubility: LogS | -6.596 | nHRing | 0 |
Solubility: LogP | 7.217 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 59.0085 |
nHD | 0 | BPOL | 38.7195 |
QED | 0.2 |
Synth | 2.305 |
Natural Product Likeliness | 0.875 |
NR-PPAR-gamma | 0.352 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.013 |
HIA | 0.003 |
CACO-2 | -4.526 |
MDCK | 0.0000186 |
BBB | 0.119 |
PPB | 0.97294 |
VDSS | 2.707 |
FU | 0.0207177 |
CYP1A2-inh | 0.939 |
CYP1A2-sub | 0.166 |
CYP2c19-inh | 0.601 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.637 |
CYP2c9-sub | 0.937 |
CYP2d6-inh | 0.337 |
CYP2d6-sub | 0.098 |
CYP3a4-inh | 0.608 |
CYP3a4-sub | 0.068 |
CL | 7.094 |
T12 | 0.265 |
hERG | 0.104 |
Ames | 0.014 |
ROA | 0.009 |
SkinSen | 0.976 |
Carcinogencity | 0.208 |
EI | 0.974 |
Respiratory | 0.599 |
NR-Aromatase | 0.388 |
Antiviral | No |
Prediction | 0.526842 |