Chemoinformaics analysis of 2,4-Dodecadienamide, N-(2-methylpropyl)-, (2E,4E)-
Molecular Weight | 251.414 | nRot | 10 |
Heavy Atom Molecular Weight | 222.182 | nRig | 15 |
Exact Molecular Weight | 251.225 | nRing | 0 |
Solubility: LogS | -3.877 | nHRing | 0 |
Solubility: LogP | 4.257 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 47.959 |
nHD | 1 | BPOL | 30.531 |
QED | 0.773 |
Synth | 3.796 |
Natural Product Likeliness | 1.966 |
NR-PPAR-gamma | 0.9 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.004 |
HIA | 0.022 |
CACO-2 | -4.802 |
MDCK | 0.0000154 |
BBB | 0.071 |
PPB | 0.992175 |
VDSS | 1.329 |
FU | 0.0290528 |
CYP1A2-inh | 0.764 |
CYP1A2-sub | 0.892 |
CYP2c19-inh | 0.305 |
CYP2c19-sub | 0.206 |
CYP2c9-inh | 0.704 |
CYP2c9-sub | 0.788 |
CYP2d6-inh | 0.336 |
CYP2d6-sub | 0.38 |
CYP3a4-inh | 0.169 |
CYP3a4-sub | 0.266 |
CL | 12.862 |
T12 | 0.476 |
hERG | 0.01 |
Ames | 0.033 |
ROA | 0.679 |
SkinSen | 0.829 |
Carcinogencity | 0.809 |
EI | 0.521 |
Respiratory | 0.469 |
NR-Aromatase | 0.764 |
Antiviral | Yes |
Prediction | 0.72102 |