IMPPAT Phytochemical information: 
2-Methoxy-3-methylpyrazine

2-Methoxy-3-methylpyrazine
Summary

SMILES: COc1nccnc1C
InChI: InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3
InChIKey: VKJIAEQRKBQLLA-UHFFFAOYSA-N
DeepSMILES: COcnccnc6C
Scaffold Graph/Node/Bond level: c1cnccn1
Scaffold Graph/Node level: C1CNCCN1
Scaffold Graph level: C1CCCCC1
Functional groups: cOC; cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Diazines
ClassyFire Subclass: Pyrazines
NP Classifier Biosynthetic pathway: Alkaloids|Amino acids and Peptides
NP Classifier Superclass: Tetramate alkaloids|Peptide alkaloids
NP Classifier Class: Pyrazine and Piperazine alkaloids
Synonymous chemical names:
2-methoxy-3-methylpyrazine
External chemical identifiers:
CID:CID_17898; ChEMBL:CHEMBL329881; ZINC:ZINC000000405269; FDASRS:04O7CN9Q85; SureChEMBL:SCHEMBL422296; MolPort-003-894-598
Chemical structure download


2-Methoxy-3-methylpyrazine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 124.14
Log P RDKit 0.79
Topological polar surface area (Å2) RDKit 35.01
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.33
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


2-Methoxy-3-methylpyrazine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.554891


2-Methoxy-3-methylpyrazine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.18
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No