Chemoinformaics analysis of 10-Nonadecenoic acid Methyl Ester
Molecular Weight | 310.522 | nRot | 16 |
Heavy Atom Molecular Weight | 272.218 | nRig | 2 |
Exact Molecular Weight | 310.287 | nRing | 0 |
Solubility: LogS | -6.831 | nHRing | 0 |
Solubility: LogP | 7.944 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | 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 | 38 | 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 | 60.3421 |
nHD | 0 | BPOL | 40.7259 |
QED | 0.183 |
Synth | 2.082 |
Natural Product Likeliness | 0.694 |
NR-PPAR-gamma | 0.235 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.006 |
HIA | 0.004 |
CACO-2 | -4.746 |
MDCK | 0.0000154 |
BBB | 0.143 |
PPB | 0.973791 |
VDSS | 3.289 |
FU | 0.0174749 |
CYP1A2-inh | 0.568 |
CYP1A2-sub | 0.189 |
CYP2c19-inh | 0.425 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.257 |
CYP2c9-sub | 0.953 |
CYP2d6-inh | 0.215 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.497 |
CYP3a4-sub | 0.05 |
CL | 5.501 |
T12 | 0.218 |
hERG | 0.268 |
Ames | 0.005 |
ROA | 0.011 |
SkinSen | 0.971 |
Carcinogencity | 0.099 |
EI | 0.959 |
Respiratory | 0.709 |
NR-Aromatase | 0.096 |
Antiviral | No |
Prediction | 0.564918 |