Chemoinformaics analysis of (E)-4,8-Dimethyl-1,3,7-nonatriene
Molecular Weight | 150.265 | nRot | 4 |
Heavy Atom Molecular Weight | 132.121 | nRig | 3 |
Exact Molecular Weight | 150.141 | nRing | 0 |
Solubility: LogS | -3.929 | nHRing | 0 |
Solubility: LogP | 4.042 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 30.3723 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.421 |
Synth | 2.946 |
Natural Product Likeliness | 2.659 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.012 |
Pgp-sub | 0.006 |
HIA | 0.003 |
CACO-2 | -4.37 |
MDCK | 0.000035 |
BBB | 0.706 |
PPB | 0.956488 |
VDSS | 3.546 |
FU | 0.0596185 |
CYP1A2-inh | 0.73 |
CYP1A2-sub | 0.621 |
CYP2c19-inh | 0.236 |
CYP2c19-sub | 0.913 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.909 |
CYP2d6-inh | 0.12 |
CYP2d6-sub | 0.673 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.282 |
CL | 8.014 |
T12 | 0.406 |
hERG | 0.009 |
Ames | 0.171 |
ROA | 0.023 |
SkinSen | 0.919 |
Carcinogencity | 0.784 |
EI | 0.987 |
Respiratory | 0.955 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.830443 |