Chemoinformaics analysis of [(2Z)-3,7-DIMETHYLOCTA-2,6-DIENYL] FORMATE
Molecular Weight | 182.263 | nRot | 6 |
Heavy Atom Molecular Weight | 164.119 | nRig | 24 |
Exact Molecular Weight | 182.131 | nRing | 0 |
Solubility: LogS | -3.906 | nHRing | 0 |
Solubility: LogP | -0.225 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 31.9763 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.355 |
Synth | 3.859 |
Natural Product Likeliness | 1.746 |
NR-PPAR-gamma | 0.788 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.468 |
HIA | 0.83 |
CACO-2 | -6.038 |
MDCK | 0.0000286 |
BBB | 0.134 |
PPB | 0.893016 |
VDSS | 0.857 |
FU | 0.132488 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.037 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.558 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.195 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.03 |
CL | 2.683 |
T12 | 0.491 |
hERG | 0.019 |
Ames | 0.531 |
ROA | 0.77 |
SkinSen | 0.089 |
Carcinogencity | 0.456 |
EI | 0.012 |
Respiratory | 0.034 |
NR-Aromatase | 0.912 |
Antiviral | No |
Prediction | 0.807516 |