Chemoinformaics analysis of 2-Propylpyrazine
Molecular Weight | 122.171 | nRot | 2 |
Heavy Atom Molecular Weight | 112.091 | nRig | 6 |
Exact Molecular Weight | 122.084 | nRing | 1 |
Solubility: LogS | 0.632 | nHRing | 1 |
Solubility: LogP | 1.284 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | 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 | 0 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 20.5579 |
nHD | 0 | BPOL | 12.3121 |
QED | 0.593 |
Synth | 2.08 |
Natural Product Likeliness | -1.524 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.004 |
CACO-2 | -4.206 |
MDCK | 0.0000343 |
BBB | 0.773 |
PPB | 0.221418 |
VDSS | 1.44 |
FU | 0.70935 |
CYP1A2-inh | 0.552 |
CYP1A2-sub | 0.672 |
CYP2c19-inh | 0.232 |
CYP2c19-sub | 0.776 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.586 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.418 |
CYP3a4-inh | 0.098 |
CYP3a4-sub | 0.349 |
CL | 9.173 |
T12 | 0.7 |
hERG | 0.025 |
Ames | 0.01 |
ROA | 0.727 |
SkinSen | 0.943 |
Carcinogencity | 0.122 |
EI | 0.986 |
Respiratory | 0.778 |
NR-Aromatase | 0.514 |
Antiviral | No |
Prediction | 0.912905 |