2-Methoxy-3-Isopropylpyrazine

Identification

Name
2-Methoxy-3-Isopropylpyrazine
Accession Number
DB01760  (EXPT01926)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
FEMA NO. 3358, 3-METHOXY-
Categories
Not Available
UNII
1FL7L111A6
CAS number
25773-40-4
Weight
Average: 152.1937
Monoisotopic: 152.094963016
Chemical Formula
C8H12N2O
InChI Key
NTOPKICPEQUPPH-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
IUPAC Name
2-methoxy-3-(propan-2-yl)pyrazine
SMILES
COC1=NC=CN=C1C(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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0040340
PubChem Compound
33166
PubChem Substance
46507490
ChemSpider
30649
BindingDB
12030
ChEMBL
CHEMBL96852
HET
IPZ
PDB Entries
1qy2

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 Solubility61.4 mg/mLALOGPS
logP2.08ALOGPS
logP1.35ChemAxon
logS-0.39ALOGPS
pKa (Strongest Basic)0.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.01 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.31 m3·mol-1ChemAxon
Polarizability16.41 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.978
Blood Brain Barrier+0.9797
Caco-2 permeable+0.693
P-glycoprotein substrateNon-substrate0.6609
P-glycoprotein inhibitor INon-inhibitor0.9059
P-glycoprotein inhibitor IINon-inhibitor0.9959
Renal organic cation transporterNon-inhibitor0.9061
CYP450 2C9 substrateNon-substrate0.812
CYP450 2D6 substrateNon-substrate0.6356
CYP450 3A4 substrateSubstrate0.5182
CYP450 1A2 substrateInhibitor0.6298
CYP450 2C9 inhibitorNon-inhibitor0.9728
CYP450 2D6 inhibitorNon-inhibitor0.9687
CYP450 2C19 inhibitorNon-inhibitor0.7471
CYP450 3A4 inhibitorNon-inhibitor0.9116
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8052
Ames testNon AMES toxic0.773
CarcinogenicityNon-carcinogens0.9563
BiodegradationNot ready biodegradable0.9767
Rat acute toxicity2.2875 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9875
hERG inhibition (predictor II)Non-inhibitor0.9194
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)MSsplash10-000i-4900000000-ae2469645399d144339f
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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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 November 02, 2018 05:06