Chemoinformaics analysis of Dodecane
Molecular Weight | 170.34 | nRot | 9 |
Heavy Atom Molecular Weight | 144.132 | nRig | 0 |
Exact Molecular Weight | 170.203 | nRing | 0 |
Solubility: LogS | -6.515 | nHRing | 0 |
Solubility: LogP | 6.66 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | 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 | 26 | 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 | 37.3766 |
nHD | 0 | BPOL | 26.0834 |
QED | 0.43 |
Synth | 1.168 |
Natural Product Likeliness | 0.204 |
NR-PPAR-gamma | 0.042 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.538 |
MDCK | 0.0000117 |
BBB | 0.429 |
PPB | 0.976749 |
VDSS | 3.317 |
FU | 0.0196535 |
CYP1A2-inh | 0.842 |
CYP1A2-sub | 0.238 |
CYP2c19-inh | 0.553 |
CYP2c19-sub | 0.248 |
CYP2c9-inh | 0.25 |
CYP2c9-sub | 0.928 |
CYP2d6-inh | 0.11 |
CYP2d6-sub | 0.088 |
CYP3a4-inh | 0.179 |
CYP3a4-sub | 0.074 |
CL | 4.966 |
T12 | 0.145 |
hERG | 0.145 |
Ames | 0.007 |
ROA | 0.05 |
SkinSen | 0.928 |
Carcinogencity | 0.049 |
EI | 0.963 |
Respiratory | 0.575 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.583036 |