Chemoinformaics analysis of 2,4-Dimethylpyridine
Molecular Weight | 107.156 | nRot | 0 |
Heavy Atom Molecular Weight | 98.084 | nRig | 6 |
Exact Molecular Weight | 107.074 | nRing | 1 |
Solubility: LogS | 0.352 | nHRing | 1 |
Solubility: LogP | 1.364 | 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 | 1.807 |
Natural Product Likeliness | -1.233 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.006 |
HIA | 0.003 |
CACO-2 | -4.271 |
MDCK | 0.0000364 |
BBB | 0.906 |
PPB | 0.492372 |
VDSS | 1.328 |
FU | 0.53047 |
CYP1A2-inh | 0.717 |
CYP1A2-sub | 0.868 |
CYP2c19-inh | 0.251 |
CYP2c19-sub | 0.86 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.467 |
CYP2d6-inh | 0.098 |
CYP2d6-sub | 0.865 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.359 |
CL | 6.025 |
T12 | 0.512 |
hERG | 0.022 |
Ames | 0.206 |
ROA | 0.895 |
SkinSen | 0.466 |
Carcinogencity | 0.666 |
EI | 0.994 |
Respiratory | 0.925 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.911779 |