Chemoinformaics analysis of methyl 9,12,15-octadecatrienoate
Molecular Weight | 292.463 | nRot | 13 |
Heavy Atom Molecular Weight | 260.207 | nRig | 4 |
Exact Molecular Weight | 292.24 | nRing | 0 |
Solubility: LogS | -5.592 | nHRing | 0 |
Solubility: LogP | 5.718 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | 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 | 32 | 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 | 54.6714 |
nHD | 0 | BPOL | 34.7066 |
QED | 0.245 |
Synth | 2.595 |
Natural Product Likeliness | 1.193 |
NR-PPAR-gamma | 0.057 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.001 |
HIA | 0.083 |
CACO-2 | -4.832 |
MDCK | 0.0000407 |
BBB | 0.019 |
PPB | 1.00057 |
VDSS | 1.586 |
FU | 0.00965122 |
CYP1A2-inh | 0.893 |
CYP1A2-sub | 0.259 |
CYP2c19-inh | 0.666 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.674 |
CYP2c9-sub | 0.98 |
CYP2d6-inh | 0.681 |
CYP2d6-sub | 0.778 |
CYP3a4-inh | 0.849 |
CYP3a4-sub | 0.09 |
CL | 3.258 |
T12 | 0.871 |
hERG | 0.082 |
Ames | 0.002 |
ROA | 0.003 |
SkinSen | 0.969 |
Carcinogencity | 0.07 |
EI | 0.939 |
Respiratory | 0.418 |
NR-Aromatase | 0.061 |
Antiviral | No |
Prediction | 0.617683 |