Chemoinformaics analysis of Pyrazine
Molecular Weight | 80.09 | nRot | 0 |
Heavy Atom Molecular Weight | 76.058 | nRig | 6 |
Exact Molecular Weight | 80.0374 | nRing | 1 |
Solubility: LogS | 0.848 | nHRing | 1 |
Solubility: LogP | -0.061 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 10 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 4 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | 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 | 11.5472 |
nHD | 0 | BPOL | 6.29283 |
QED | 0.453 |
Synth | 1.974 |
Natural Product Likeliness | -0.869 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.026 |
HIA | 0.017 |
CACO-2 | -3.992 |
MDCK | 0.000047 |
BBB | 0.902 |
PPB | 0.144953 |
VDSS | 1.172 |
FU | 0.859043 |
CYP1A2-inh | 0.206 |
CYP1A2-sub | 0.587 |
CYP2c19-inh | 0.191 |
CYP2c19-sub | 0.557 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.151 |
CYP2d6-inh | 0.258 |
CYP2d6-sub | 0.094 |
CYP3a4-inh | 0.164 |
CYP3a4-sub | 0.308 |
CL | 9.358 |
T12 | 0.715 |
hERG | 0.04 |
Ames | 0.052 |
ROA | 0.696 |
SkinSen | 0.959 |
Carcinogencity | 0.091 |
EI | 0.996 |
Respiratory | 0.906 |
NR-Aromatase | 0.377 |
Antiviral | No |
Prediction | 0.865849 |