Chemoinformaics analysis of 3-ETHENYL-2,5-DIMETHYLHEXA-1,4-DIENE
Molecular Weight | 136.238 | nRot | 3 |
Heavy Atom Molecular Weight | 120.11 | nRig | 16 |
Exact Molecular Weight | 136.125 | nRing | 0 |
Solubility: LogS | -2.032 | nHRing | 0 |
Solubility: LogP | 1.024 | 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 | 0.635 |
Synth | 2.281 |
Natural Product Likeliness | 0.55 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.564 |
MDCK | 0.0000238 |
BBB | 0.982 |
PPB | 0.599886 |
VDSS | 1.808 |
FU | 0.39898 |
CYP1A2-inh | 0.949 |
CYP1A2-sub | 0.731 |
CYP2c19-inh | 0.423 |
CYP2c19-sub | 0.79 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.808 |
CYP2d6-inh | 0.775 |
CYP2d6-sub | 0.871 |
CYP3a4-inh | 0.552 |
CYP3a4-sub | 0.217 |
CL | 7.076 |
T12 | 0.697 |
hERG | 0.029 |
Ames | 0.02 |
ROA | 0.015 |
SkinSen | 0.147 |
Carcinogencity | 0.955 |
EI | 0.249 |
Respiratory | 0.032 |
NR-Aromatase | 0.03 |
Antiviral | No |
Prediction | 0.945956 |