Chemoinformaics analysis of 2-Nonenal
Molecular Weight | 140.226 | nRot | 6 |
Heavy Atom Molecular Weight | 124.098 | nRig | 27 |
Exact Molecular Weight | 140.12 | nRing | 0 |
Solubility: LogS | -4.356 | nHRing | 0 |
Solubility: LogP | 3.784 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 26.5007 |
nHD | 0 | BPOL | 16.9193 |
QED | 0.348 |
Synth | 3.435 |
Natural Product Likeliness | 1.116 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.945 |
Pgp-sub | 0.757 |
HIA | 0.01 |
CACO-2 | -4.985 |
MDCK | 0.0000307 |
BBB | 0.406 |
PPB | 0.678448 |
VDSS | 1.268 |
FU | 0.210572 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.988 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.868 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.923 |
CYP3a4-inh | 0.162 |
CYP3a4-sub | 0.941 |
CL | 5.537 |
T12 | 0.236 |
hERG | 0.799 |
Ames | 0.084 |
ROA | 0.875 |
SkinSen | 0.073 |
Carcinogencity | 0.021 |
EI | 0.008 |
Respiratory | 0.932 |
NR-Aromatase | 0.635 |
Antiviral | No |
Prediction | 0.944614 |