Chemoinformaics analysis of 12-Octadecenoic acid, 9-oxo-, (12Z)-
Molecular Weight | 296.451 | nRot | 15 |
Heavy Atom Molecular Weight | 264.195 | nRig | 24 |
Exact Molecular Weight | 296.235 | nRing | 0 |
Solubility: LogS | -6.494 | nHRing | 0 |
Solubility: LogP | 4.09 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | 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 | 3 | 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 | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 53.8034 |
nHD | 1 | BPOL | 33.8386 |
QED | 0.408 |
Synth | 2.834 |
Natural Product Likeliness | 0.908 |
NR-PPAR-gamma | 0.064 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.152 |
Pgp-sub | 0.004 |
HIA | 0.002 |
CACO-2 | -4.813 |
MDCK | 0.0000326 |
BBB | 0.517 |
PPB | 0.869835 |
VDSS | 1.934 |
FU | 0.124308 |
CYP1A2-inh | 0.946 |
CYP1A2-sub | 0.958 |
CYP2c19-inh | 0.062 |
CYP2c19-sub | 0.913 |
CYP2c9-inh | 0.096 |
CYP2c9-sub | 0.908 |
CYP2d6-inh | 0.523 |
CYP2d6-sub | 0.936 |
CYP3a4-inh | 0.388 |
CYP3a4-sub | 0.398 |
CL | 10.268 |
T12 | 0.159 |
hERG | 0.779 |
Ames | 0.661 |
ROA | 0.674 |
SkinSen | 0.728 |
Carcinogencity | 0.852 |
EI | 0.012 |
Respiratory | 0.944 |
NR-Aromatase | 0.353 |
Antiviral | Yes |
Prediction | 0.550941 |