Chemoinformaics analysis of (2E,4E)-N-(2-METHYLPROPYL)DECA-2,4-DIENAMIDE
Molecular Weight | 223.36 | nRot | 8 |
Heavy Atom Molecular Weight | 198.16 | nRig | 9 |
Exact Molecular Weight | 223.194 | nRing | 0 |
Solubility: LogS | -6.381 | nHRing | 0 |
Solubility: LogP | 6.207 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 41.9518 |
nHD | 1 | BPOL | 26.5182 |
QED | 0.529 |
Synth | 3.192 |
Natural Product Likeliness | 1.108 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.618 |
MDCK | 0.0000167 |
BBB | 0.017 |
PPB | 0.99052 |
VDSS | 2.35 |
FU | 0.0359765 |
CYP1A2-inh | 0.911 |
CYP1A2-sub | 0.241 |
CYP2c19-inh | 0.894 |
CYP2c19-sub | 0.728 |
CYP2c9-inh | 0.779 |
CYP2c9-sub | 0.862 |
CYP2d6-inh | 0.946 |
CYP2d6-sub | 0.16 |
CYP3a4-inh | 0.915 |
CYP3a4-sub | 0.595 |
CL | 6.135 |
T12 | 0.08 |
hERG | 0.433 |
Ames | 0.034 |
ROA | 0.017 |
SkinSen | 0.948 |
Carcinogencity | 0.075 |
EI | 0.677 |
Respiratory | 0.084 |
NR-Aromatase | 0.35 |
Antiviral | Yes |
Prediction | 0.781421 |