Chemoinformaics analysis of 2-Acetyl-3-methylpyrazine
Molecular Weight | 136.154 | nRot | 1 |
Heavy Atom Molecular Weight | 128.09 | nRig | 7 |
Exact Molecular Weight | 136.064 | nRing | 1 |
Solubility: LogS | 0.4 | nHRing | 1 |
Solubility: LogP | 0.434 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 20.0263 |
nHD | 0 | BPOL | 11.1737 |
QED | 0.54 |
Synth | 2.383 |
Natural Product Likeliness | -0.387 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.378 |
MDCK | 0.0000381 |
BBB | 0.851 |
PPB | 0.306232 |
VDSS | 1.49 |
FU | 0.768716 |
CYP1A2-inh | 0.351 |
CYP1A2-sub | 0.709 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.695 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.567 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.606 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.242 |
CL | 4.918 |
T12 | 0.408 |
hERG | 0.011 |
Ames | 0.085 |
ROA | 0.632 |
SkinSen | 0.86 |
Carcinogencity | 0.236 |
EI | 0.994 |
Respiratory | 0.833 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.879946 |