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 | -3.593 | nHRing | 0 |
Solubility: LogP | 4.281 | 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 | 0.509 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.005 |
HIA | 0.005 |
CACO-2 | -4.533 |
MDCK | 0.0000191 |
BBB | 0.996 |
PPB | 0.68949 |
VDSS | 1.724 |
FU | 0.154503 |
CYP1A2-inh | 0.889 |
CYP1A2-sub | 0.287 |
CYP2c19-inh | 0.377 |
CYP2c19-sub | 0.108 |
CYP2c9-inh | 0.268 |
CYP2c9-sub | 0.902 |
CYP2d6-inh | 0.098 |
CYP2d6-sub | 0.281 |
CYP3a4-inh | 0.211 |
CYP3a4-sub | 0.081 |
CL | 6.414 |
T12 | 0.414 |
hERG | 0.116 |
Ames | 0.936 |
ROA | 0.021 |
SkinSen | 0.976 |
Carcinogencity | 0.526 |
EI | 0.985 |
Respiratory | 0.952 |
NR-Aromatase | 0.101 |
Antiviral | No |
Prediction | 0.673379 |