Chemoinformaics analysis of 1-Dodecene
Molecular Weight | 168.324 | nRot | 9 |
Heavy Atom Molecular Weight | 144.132 | nRig | 1 |
Exact Molecular Weight | 168.188 | nRing | 0 |
Solubility: LogS | -6.168 | nHRing | 0 |
Solubility: LogP | 6.263 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 36.043 |
nHD | 0 | BPOL | 24.077 |
QED | 0.346 |
Synth | 1.817 |
Natural Product Likeliness | 0.847 |
NR-PPAR-gamma | 0.049 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.02 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.547 |
MDCK | 0.0000149 |
BBB | 0.952 |
PPB | 0.979401 |
VDSS | 1.56 |
FU | 0.0257366 |
CYP1A2-inh | 0.904 |
CYP1A2-sub | 0.311 |
CYP2c19-inh | 0.613 |
CYP2c19-sub | 0.239 |
CYP2c9-inh | 0.34 |
CYP2c9-sub | 0.918 |
CYP2d6-inh | 0.146 |
CYP2d6-sub | 0.531 |
CYP3a4-inh | 0.522 |
CYP3a4-sub | 0.105 |
CL | 4.926 |
T12 | 0.18 |
hERG | 0.055 |
Ames | 0.013 |
ROA | 0.036 |
SkinSen | 0.952 |
Carcinogencity | 0.095 |
EI | 0.982 |
Respiratory | 0.367 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.656786 |