Chemoinformaics analysis of 5-ETHYL-2-METHYL-PYRIDINE
Molecular Weight | 121.183 | nRot | 1 |
Heavy Atom Molecular Weight | 110.095 | nRig | 6 |
Exact Molecular Weight | 121.089 | nRing | 1 |
Solubility: LogS | -0.452 | nHRing | 1 |
Solubility: LogP | 1.995 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 21.7947 |
nHD | 0 | BPOL | 12.1753 |
QED | 0.553 |
Synth | 1.749 |
Natural Product Likeliness | -1.262 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.297 |
MDCK | 0.0000307 |
BBB | 0.983 |
PPB | 0.634058 |
VDSS | 1.854 |
FU | 0.317886 |
CYP1A2-inh | 0.787 |
CYP1A2-sub | 0.945 |
CYP2c19-inh | 0.283 |
CYP2c19-sub | 0.874 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.479 |
CYP2d6-inh | 0.284 |
CYP2d6-sub | 0.779 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.385 |
CL | 9.322 |
T12 | 0.557 |
hERG | 0.038 |
Ames | 0.012 |
ROA | 0.285 |
SkinSen | 0.443 |
Carcinogencity | 0.414 |
EI | 0.984 |
Respiratory | 0.771 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.911637 |