Chemoinformaics analysis of 2,6-Diethylpyrazine
Molecular Weight | 136.198 | nRot | 2 |
Heavy Atom Molecular Weight | 124.102 | nRig | 1 |
Exact Molecular Weight | 136.1 | nRing | 1 |
Solubility: LogS | -8.305 | nHRing | 1 |
Solubility: LogP | 15.44 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 23.5615 |
nHD | 0 | BPOL | 14.3185 |
QED | 0.067 |
Synth | 1.697 |
Natural Product Likeliness | 0.368 |
NR-PPAR-gamma | 0.043 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -5.451 |
MDCK | 0.00000194 |
BBB | 0.001 |
PPB | 1.05927 |
VDSS | 6.585 |
FU | 0.00588651 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.103 |
CYP2c19-inh | 0.084 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.985 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.013 |
CYP3a4-inh | 0.114 |
CYP3a4-sub | 0.006 |
CL | 4.109 |
T12 | 0.002 |
hERG | 0.322 |
Ames | 0.007 |
ROA | 0.005 |
SkinSen | 0.989 |
Carcinogencity | 0.013 |
EI | 0.923 |
Respiratory | 0.06 |
NR-Aromatase | 0.093 |
Antiviral | No |
Prediction | 0.91996 |