Chemoinformaics analysis of 2,6-Dimethylheptane
Molecular Weight | 128.259 | nRot | 4 |
Heavy Atom Molecular Weight | 108.099 | nRig | 0 |
Exact Molecular Weight | 128.156 | nRing | 0 |
Solubility: LogS | -4.915 | nHRing | 0 |
Solubility: LogP | 4.835 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 28.3659 |
nHD | 0 | BPOL | 20.0641 |
QED | 0.544 |
Synth | 1.724 |
Natural Product Likeliness | 0.469 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.004 |
CACO-2 | -4.2 |
MDCK | 0.0000208 |
BBB | 0.867 |
PPB | 0.958922 |
VDSS | 1.884 |
FU | 0.0370171 |
CYP1A2-inh | 0.846 |
CYP1A2-sub | 0.509 |
CYP2c19-inh | 0.444 |
CYP2c19-sub | 0.871 |
CYP2c9-inh | 0.719 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.069 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.196 |
CL | 8.58 |
T12 | 0.271 |
hERG | 0.017 |
Ames | 0.006 |
ROA | 0.061 |
SkinSen | 0.381 |
Carcinogencity | 0.085 |
EI | 0.99 |
Respiratory | 0.179 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.933314 |