Chemoinformaics analysis of 5-HEXYL-2-METHYL-PYRIDINE
Molecular Weight | 177.291 | nRot | 5 |
Heavy Atom Molecular Weight | 158.139 | nRig | 6 |
Exact Molecular Weight | 177.152 | nRing | 1 |
Solubility: LogS | -2.917 | nHRing | 1 |
Solubility: LogP | 4.094 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 33.8091 |
nHD | 0 | BPOL | 20.2009 |
QED | 0.627 |
Synth | 1.723 |
Natural Product Likeliness | -0.37 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.449 |
MDCK | 0.0000171 |
BBB | 0.959 |
PPB | 0.915555 |
VDSS | 1.781 |
FU | 0.0590615 |
CYP1A2-inh | 0.892 |
CYP1A2-sub | 0.911 |
CYP2c19-inh | 0.671 |
CYP2c19-sub | 0.673 |
CYP2c9-inh | 0.404 |
CYP2c9-sub | 0.777 |
CYP2d6-inh | 0.407 |
CYP2d6-sub | 0.716 |
CYP3a4-inh | 0.177 |
CYP3a4-sub | 0.238 |
CL | 5.98 |
T12 | 0.314 |
hERG | 0.082 |
Ames | 0.008 |
ROA | 0.091 |
SkinSen | 0.833 |
Carcinogencity | 0.09 |
EI | 0.972 |
Respiratory | 0.869 |
NR-Aromatase | 0.046 |
Antiviral | No |
Prediction | 0.661653 |