Chemoinformaics analysis of 2-Ethyl-6-methylpyrazine
Molecular Weight | 122.171 | nRot | 1 |
Heavy Atom Molecular Weight | 112.091 | nRig | 1 |
Exact Molecular Weight | 122.084 | nRing | 1 |
Solubility: LogS | -6.476 | nHRing | 1 |
Solubility: LogP | 7.363 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 20.5579 |
nHD | 0 | BPOL | 12.3121 |
QED | 0.232 |
Synth | 1.822 |
Natural Product Likeliness | 0.73 |
NR-PPAR-gamma | 0.527 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.917 |
MDCK | 0.0000109 |
BBB | 0.61 |
PPB | 0.952923 |
VDSS | 3.62 |
FU | 0.013835 |
CYP1A2-inh | 0.176 |
CYP1A2-sub | 0.187 |
CYP2c19-inh | 0.337 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.106 |
CYP2c9-sub | 0.946 |
CYP2d6-inh | 0.412 |
CYP2d6-sub | 0.086 |
CYP3a4-inh | 0.225 |
CYP3a4-sub | 0.037 |
CL | 3.669 |
T12 | 0.107 |
hERG | 0.416 |
Ames | 0.018 |
ROA | 0.016 |
SkinSen | 0.978 |
Carcinogencity | 0.096 |
EI | 0.937 |
Respiratory | 0.963 |
NR-Aromatase | 0.155 |
Antiviral | No |
Prediction | 0.906072 |