2-Isobutyl-3-Methoxypyrazine

Identification

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Name
2-Isobutyl-3-Methoxypyrazine
Accession Number
DB04512  (EXPT02668)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
FEMA NO. 3132
Categories
UNII
S327O0T12O
CAS number
Not Available
Weight
Average: 166.2203
Monoisotopic: 166.11061308
Chemical Formula
C9H14N2O
InChI Key
UXFSPRAGHGMRSQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3
IUPAC Name
2-methoxy-3-(2-methylpropyl)pyrazine
SMILES
COC1=NC=CN=C1CC(C)C

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEpididymal-specific lipocalin-9Not AvailableHumans
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0031860
PubChem Compound
32594
PubChem Substance
46504637
ChemSpider
30208
BindingDB
12031
ChEMBL
CHEMBL97355
HET
PRZ
Wikipedia
Methoxypyrazines
PDB Entries
1dzk / 1gt1 / 1hqp / 1qy1 / 1yp6 / 2nnd / 2p70

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility20.9 mg/mLALOGPS
logP2.11ALOGPS
logP1.54ChemAxon
logS-0.9ALOGPS
pKa (Strongest Basic)0.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.01 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.89 m3·mol-1ChemAxon
Polarizability18.38 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9723
Blood Brain Barrier+0.9854
Caco-2 permeable+0.6603
P-glycoprotein substrateNon-substrate0.5823
P-glycoprotein inhibitor INon-inhibitor0.8825
P-glycoprotein inhibitor IINon-inhibitor0.9799
Renal organic cation transporterNon-inhibitor0.8501
CYP450 2C9 substrateNon-substrate0.8149
CYP450 2D6 substrateNon-substrate0.6076
CYP450 3A4 substrateSubstrate0.5894
CYP450 1A2 substrateInhibitor0.5373
CYP450 2C9 inhibitorNon-inhibitor0.9422
CYP450 2D6 inhibitorNon-inhibitor0.9204
CYP450 2C19 inhibitorNon-inhibitor0.6872
CYP450 3A4 inhibitorNon-inhibitor0.9393
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7503
Ames testNon AMES toxic0.764
CarcinogenicityNon-carcinogens0.9447
BiodegradationNot ready biodegradable0.9891
Rat acute toxicity2.4777 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9785
hERG inhibition (predictor II)Non-inhibitor0.892
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Mass Spectrum (Electron Ionization)MSsplash10-00di-9800000000-0379fe3fc6cfe11798f3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrazines
Direct Parent
Methoxypyrazines
Alternative Parents
Alkyl aryl ethers / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Methoxypyrazine / Alkyl aryl ether / Heteroaromatic compound / Azacycle / Ether / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transporter activity
Specific Function
Not Available
Gene Name
LCN9
Uniprot ID
Q8WX39
Uniprot Name
Epididymal-specific lipocalin-9
Molecular Weight
20284.895 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on September 02, 2019 18:00