Chemoinformaics analysis of Methyl oleate
Molecular Weight | 296.495 | nRot | 15 |
Heavy Atom Molecular Weight | 260.207 | nRig | 2 |
Exact Molecular Weight | 296.272 | nRing | 0 |
Solubility: LogS | -6.717 | nHRing | 0 |
Solubility: LogP | 7.531 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | 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 | 36 | 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 | 57.3385 |
nHD | 0 | BPOL | 38.7195 |
QED | 0.204 |
Synth | 2.068 |
Natural Product Likeliness | 0.727 |
NR-PPAR-gamma | 0.244 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.006 |
HIA | 0.004 |
CACO-2 | -4.704 |
MDCK | 0.0000165 |
BBB | 0.179 |
PPB | 0.972497 |
VDSS | 3.024 |
FU | 0.0181817 |
CYP1A2-inh | 0.732 |
CYP1A2-sub | 0.194 |
CYP2c19-inh | 0.472 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.318 |
CYP2c9-sub | 0.95 |
CYP2d6-inh | 0.181 |
CYP2d6-sub | 0.092 |
CYP3a4-inh | 0.542 |
CYP3a4-sub | 0.056 |
CL | 5.771 |
T12 | 0.261 |
hERG | 0.249 |
Ames | 0.005 |
ROA | 0.012 |
SkinSen | 0.97 |
Carcinogencity | 0.113 |
EI | 0.962 |
Respiratory | 0.734 |
NR-Aromatase | 0.082 |
Antiviral | No |
Prediction | 0.615482 |