Chemoinformaics analysis of 3-Dodecenal
Molecular Weight | 182.307 | nRot | 9 |
Heavy Atom Molecular Weight | 160.131 | nRig | 2 |
Exact Molecular Weight | 182.167 | nRing | 0 |
Solubility: LogS | -3.805 | nHRing | 0 |
Solubility: LogP | 3.83 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 35.5114 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.3 |
Synth | 2.362 |
Natural Product Likeliness | 1.888 |
NR-PPAR-gamma | 0.173 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.014 |
Pgp-sub | 0.002 |
HIA | 0.01 |
CACO-2 | -4.638 |
MDCK | 0.0000237 |
BBB | 0.973 |
PPB | 0.773056 |
VDSS | 2.407 |
FU | 0.080366 |
CYP1A2-inh | 0.828 |
CYP1A2-sub | 0.411 |
CYP2c19-inh | 0.403 |
CYP2c19-sub | 0.106 |
CYP2c9-inh | 0.277 |
CYP2c9-sub | 0.934 |
CYP2d6-inh | 0.166 |
CYP2d6-sub | 0.467 |
CYP3a4-inh | 0.179 |
CYP3a4-sub | 0.089 |
CL | 3.487 |
T12 | 0.728 |
hERG | 0.144 |
Ames | 0.298 |
ROA | 0.011 |
SkinSen | 0.971 |
Carcinogencity | 0.372 |
EI | 0.977 |
Respiratory | 0.968 |
NR-Aromatase | 0.049 |
Antiviral | No |
Prediction | 0.673379 |