IMPPAT Phytochemical information: 
2-sec-Butyl-3-methoxypyrazine

2-sec-Butyl-3-methoxypyrazine
Summary

SMILES: CCC(c1nccnc1OC)C
InChI: InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3
InChIKey: QMQDJVIJVPEQHE-UHFFFAOYSA-N
DeepSMILES: CCCcnccnc6OC))))))))C
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-sec-butyl-pyrazine, pyrazine-2-methoxy-3 (1-methyl propyl), pyrazine,2-sec.butyl-3-methoxy, 2-methoxy-3-(1-methylpropyl)pyrazine
External chemical identifiers:
CID:CID_520098; ChEMBL:CHEMBL94514; FDASRS:62UR370ONE; SureChEMBL:SCHEMBL424900; MolPort-003-928-426
Chemical structure download


2-sec-Butyl-3-methoxypyrazine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 166.22
Log P RDKit 2
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 9
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.11
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.56
Number of rotatable bonds RDKit 3
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-sec-Butyl-3-methoxypyrazine
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 0
Ghose filter RDKit Passed
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 0.688462


2-sec-Butyl-3-methoxypyrazine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.17
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No