Chemoinformaics analysis of 2-Ethylpyrazine
Molecular Weight | 108.144 | nRot | 1 |
Heavy Atom Molecular Weight | 100.08 | nRig | 0 |
Exact Molecular Weight | 108.069 | nRing | 1 |
Solubility: LogS | -6.849 | nHRing | 1 |
Solubility: LogP | 10.333 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 17.5543 |
nHD | 0 | BPOL | 10.3057 |
QED | 0.131 |
Synth | 2.583 |
Natural Product Likeliness | 0.427 |
NR-PPAR-gamma | 0.648 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.878 |
HIA | 0.009 |
CACO-2 | -5.055 |
MDCK | 0.00000919 |
BBB | 0.005 |
PPB | 0.981812 |
VDSS | 1.46 |
FU | 0.0126199 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.157 |
CYP2c19-inh | 0.091 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.091 |
CYP2d6-sub | 0.031 |
CYP3a4-inh | 0.159 |
CYP3a4-sub | 0.015 |
CL | 6.477 |
T12 | 0.053 |
hERG | 0.363 |
Ames | 0.004 |
ROA | 0.001 |
SkinSen | 0.976 |
Carcinogencity | 0.014 |
EI | 0.931 |
Respiratory | 0.223 |
NR-Aromatase | 0.18 |
Antiviral | No |
Prediction | 0.905349 |