Chemoinformaics analysis of 3,7-Dimethylocta-1,3,7-triene
Molecular Weight | 136.238 | nRot | 4 |
Heavy Atom Molecular Weight | 120.11 | nRig | 3 |
Exact Molecular Weight | 136.125 | nRing | 0 |
Solubility: LogS | -2.917 | nHRing | 0 |
Solubility: LogP | 3.099 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 27.3687 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.41 |
Synth | 3.146 |
Natural Product Likeliness | 2.709 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.421 |
MDCK | 0.0000323 |
BBB | 0.994 |
PPB | 0.695967 |
VDSS | 2.282 |
FU | 0.276428 |
CYP1A2-inh | 0.265 |
CYP1A2-sub | 0.792 |
CYP2c19-inh | 0.097 |
CYP2c19-sub | 0.903 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.861 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.911 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.246 |
CL | 8.542 |
T12 | 0.712 |
hERG | 0.007 |
Ames | 0.016 |
ROA | 0.03 |
SkinSen | 0.623 |
Carcinogencity | 0.845 |
EI | 0.992 |
Respiratory | 0.527 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.944956 |