Chemoinformaics analysis of 2,6-Dimethylpyridine
Molecular Weight | 107.156 | nRot | 0 |
Heavy Atom Molecular Weight | 98.084 | nRig | 6 |
Exact Molecular Weight | 107.074 | nRing | 1 |
Solubility: LogS | 0.027 | nHRing | 1 |
Solubility: LogP | 1.344 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 18.7911 |
nHD | 0 | BPOL | 10.1689 |
QED | 0.491 |
Synth | 1.665 |
Natural Product Likeliness | -1.139 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.003 |
CACO-2 | -4.529 |
MDCK | 0.0000365 |
BBB | 0.94 |
PPB | 0.566761 |
VDSS | 0.818 |
FU | 0.413837 |
CYP1A2-inh | 0.674 |
CYP1A2-sub | 0.861 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.631 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.125 |
CYP2d6-inh | 0.254 |
CYP2d6-sub | 0.785 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.382 |
CL | 6.742 |
T12 | 0.447 |
hERG | 0.026 |
Ames | 0.078 |
ROA | 0.91 |
SkinSen | 0.586 |
Carcinogencity | 0.679 |
EI | 0.992 |
Respiratory | 0.958 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.911779 |