Chemoinformaics analysis of 2,2,4,6,6-Pentamethylheptane
Molecular Weight | 170.34 | nRot | 2 |
Heavy Atom Molecular Weight | 144.132 | nRig | 0 |
Exact Molecular Weight | 170.203 | nRing | 0 |
Solubility: LogS | -6.306 | nHRing | 0 |
Solubility: LogP | 5.977 | 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 | 0.572 |
Synth | 2.448 |
Natural Product Likeliness | -0.051 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.311 |
Pgp-sub | 0.001 |
HIA | 0.443 |
CACO-2 | -4.504 |
MDCK | 0.0000119 |
BBB | 0.786 |
PPB | 0.950459 |
VDSS | 2.973 |
FU | 0.078886 |
CYP1A2-inh | 0.234 |
CYP1A2-sub | 0.638 |
CYP2c19-inh | 0.608 |
CYP2c19-sub | 0.918 |
CYP2c9-inh | 0.299 |
CYP2c9-sub | 0.938 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.229 |
CYP3a4-inh | 0.122 |
CYP3a4-sub | 0.165 |
CL | 9.107 |
T12 | 0.246 |
hERG | 0.019 |
Ames | 0.006 |
ROA | 0.072 |
SkinSen | 0.282 |
Carcinogencity | 0.039 |
EI | 0.973 |
Respiratory | 0.254 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.522212 |