3-Ethyl-2-methoxypyrazine



Compound IDCDAMM02912
Common name3-Ethyl-2-methoxypyrazine
IUPAC name2-ethyl-3-methoxypyrazine
Molecular formulaC7H10N2O

Experimental data

Retention time0.45
Adduct[M+H]+
Actual mz139.088
Theoretical mz139.086
Error9.52
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.3787

Identifiers and class information

Inchi keyDPCILIMHENXHQX-UHFFFAOYSA-N
SmilesN=1C=CN=C(C1OC)CC
SuperclassOrganoheterocyclic compounds
ClassDiazines

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)2
    Number of non-conjugated amine groups (#amine)0
    Number of amidine and guanidine groups (#amidine)0
    Number of carboxylic acid groups (#acid)0
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)2
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)1
    Molecular weight (mol_MW)138.169
    Computed dipole moment(dipole)1.058
    Total solvent accessible surface area (SASA)363.969
    Hydrophobic component of SASA (FOSA)225.999
    Hydrophilic component of SASA (FISA)29.684
    Pie component of the SASA (PISA)108.285
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)560.386
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)2
    Free energy of solvation of dipole (dip^2/V)0.0019992
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.903149
    Predicted polarizability in cubic angstroms (QPpolrz)16.023
    Predicted hexadecane/gas partition coefficient (QPlogPC16)4.337
    Predicted octanol/gas partition coefficient (QPlogPoct)5.363
    Predicted water/gas partition coefficient (QPlogPw)3.062
    Predicted octanol/water partition coefficient (QPlogPo/w)1.802
    Predicted aqueous solubility (QPlogS)-1.69
    Conformation-independent predicted aqueous solubility (CIQPlogS)-1.439
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.616
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)5180.86
    Predicted brain/blood partition coefficient (QPlogBB)0.2
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2927.75
    Predicted skin permeability, log Kp (QPlogKp)-1.493
    PM3 calculated ionization potential (IP(ev))9.661
    PM3 calculated electron affinity (EA(eV))0.438
    Number of likely metabolic reactions (#metab)4
    Prediction of binding to human serum albumin (QPlogKhsa)-0.375
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
    Solvent-accessible surface area of fluorine atoms (SAFluorine)0
    Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
    Van der Waals surface area (PSA)30.384
    Number of nitrogen and oxygen atoms (#NandO)3
    Number of violations of Lipinski’s rule of five (RuleOfFive)0
    Number of violations of Jorgensen’s rule of three (RuleOfThree)0

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names

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