Chemoinformaics analysis of OCTADECA-9,12-DIENOIC-ACID-METHYL-ESTER
Molecular Weight | 568.968 | nRot | 32 |
Heavy Atom Molecular Weight | 496.392 | nRig | 1 |
Exact Molecular Weight | 568.543 | nRing | 0 |
Solubility: LogS | -5.879 | nHRing | 0 |
Solubility: LogP | 7.571 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 112 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 111.337 |
nHD | 2 | BPOL | 73.9669 |
QED | 0.336 |
Synth | 1.674 |
Natural Product Likeliness | 0.347 |
NR-PPAR-gamma | 0.98 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.068 |
MDCK | 0.0000209 |
BBB | 0.029 |
PPB | 0.992179 |
VDSS | 0.752 |
FU | 0.00894331 |
CYP1A2-inh | 0.276 |
CYP1A2-sub | 0.184 |
CYP2c19-inh | 0.272 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.123 |
CYP2c9-sub | 0.991 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.044 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.015 |
CL | 2.425 |
T12 | 0.476 |
hERG | 0.074 |
Ames | 0.005 |
ROA | 0.024 |
SkinSen | 0.928 |
Carcinogencity | 0.05 |
EI | 0.966 |
Respiratory | 0.901 |
NR-Aromatase | 0.065 |
Antiviral | No |
Prediction | 0.652231 |