Chemoinformaics analysis of 2,3,5,6-TETRAMETHYLPYRAZINE
Molecular Weight | 136.198 | nRot | 0 |
Heavy Atom Molecular Weight | 124.102 | nRig | 6 |
Exact Molecular Weight | 136.1 | nRing | 1 |
Solubility: LogS | -0.926 | nHRing | 1 |
Solubility: LogP | 1.336 | 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 | 0.542 |
Synth | 1.967 |
Natural Product Likeliness | -0.451 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.007 |
HIA | 0.011 |
CACO-2 | -4.845 |
MDCK | 0.0000242 |
BBB | 0.975 |
PPB | 0.603612 |
VDSS | 1.392 |
FU | 0.470934 |
CYP1A2-inh | 0.386 |
CYP1A2-sub | 0.905 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.497 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.087 |
CYP2d6-inh | 0.151 |
CYP2d6-sub | 0.846 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.558 |
CL | 6.038 |
T12 | 0.266 |
hERG | 0.014 |
Ames | 0.126 |
ROA | 0.436 |
SkinSen | 0.296 |
Carcinogencity | 0.883 |
EI | 0.991 |
Respiratory | 0.56 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.90796 |