Chemoinformaics analysis of 9,10-epoxy-octadec-12-enoic-acid
Molecular Weight | 100.161 | nRot | 2 |
Heavy Atom Molecular Weight | 88.065 | nRig | 7 |
Exact Molecular Weight | 100.089 | nRing | 0 |
Solubility: LogS | -1.177 | nHRing | 0 |
Solubility: LogP | 0.064 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 18.8235 |
nHD | 0 | BPOL | 12.9065 |
QED | 0.408 |
Synth | 2.268 |
Natural Product Likeliness | 0.002 |
NR-PPAR-gamma | 0.13 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.147 |
Pgp-sub | 0.001 |
HIA | 0.01 |
CACO-2 | -4.497 |
MDCK | 0.0000303 |
BBB | 0.994 |
PPB | 0.439843 |
VDSS | 0.346 |
FU | 0.71236 |
CYP1A2-inh | 0.22 |
CYP1A2-sub | 0.463 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.264 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.315 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.265 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.241 |
CL | 7.682 |
T12 | 0.739 |
hERG | 0.018 |
Ames | 0.901 |
ROA | 0.533 |
SkinSen | 0.854 |
Carcinogencity | 0.307 |
EI | 0.991 |
Respiratory | 0.492 |
NR-Aromatase | 0.042 |
Antiviral | No |
Prediction | 0.956833 |