Chemoinformaics analysis of 2,5-Dimethyl pyrazine
Molecular Weight | 108.144 | nRot | 0 |
Heavy Atom Molecular Weight | 100.08 | nRig | 6 |
Exact Molecular Weight | 108.069 | nRing | 1 |
Solubility: LogS | 0.913 | nHRing | 1 |
Solubility: LogP | 0.579 | 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 | 0.497 |
Synth | 2.073 |
Natural Product Likeliness | -0.948 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.477 |
MDCK | 0.0000303 |
BBB | 0.719 |
PPB | 0.402986 |
VDSS | 1.702 |
FU | 0.681458 |
CYP1A2-inh | 0.301 |
CYP1A2-sub | 0.747 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.72 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.441 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.822 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.265 |
CL | 7.66 |
T12 | 0.383 |
hERG | 0.011 |
Ames | 0.025 |
ROA | 0.166 |
SkinSen | 0.832 |
Carcinogencity | 0.631 |
EI | 0.991 |
Respiratory | 0.732 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.906127 |