2-Methoxy-3-Isopropylpyrazine

Identification

Generic Name
2-Methoxy-3-Isopropylpyrazine
DrugBank Accession Number
DB01760
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 152.1937
Monoisotopic: 152.094963016
Chemical Formula
C8H12N2O
Synonyms
Not Available
External IDs
  • FEMA NO. 3358, 3-METHOXY-

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Alkyl aryl ether / Aromatic heteromonocyclic compound / Azacycle / Ether / Heteroaromatic compound / Hydrocarbon derivative / Methoxypyrazine / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1FL7L111A6
CAS number
25773-40-4
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

References

General References
Not Available
Human Metabolome Database
HMDB0040340
PubChem Compound
33166
PubChem Substance
46507490
ChemSpider
30649
BindingDB
12030
ChEMBL
CHEMBL96852
ZINC
ZINC000000156526
PDBe Ligand
IPZ
PDB Entries
1qy2

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-0f76-7900000000-89789da5da35572fa227
Mass Spectrum (Electron Ionization)MSsplash10-000i-4900000000-ae2469645399d144339f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-f6eb9336e1bbd79779de
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1900000000-cf17329f8438e364ed47
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pvj-4900000000-7a2da24bfed7c9e74e59
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9500000000-97d6bb926d62c5276b2f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9100000000-35250c280a74bce85d8f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zi3-9000000000-86b490f2a6918988c8e0
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-134.7954816
predicted
DarkChem Lite v0.1.0
[M-H]-134.7794816
predicted
DarkChem Lite v0.1.0
[M-H]-135.2080816
predicted
DarkChem Lite v0.1.0
[M-H]-136.47566
predicted
DeepCCS 1.0 (2019)
[M+H]+135.6560816
predicted
DarkChem Lite v0.1.0
[M+H]+135.7635816
predicted
DarkChem Lite v0.1.0
[M+H]+135.8768816
predicted
DarkChem Lite v0.1.0
[M+H]+139.24388
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.2772816
predicted
DarkChem Lite v0.1.0
[M+Na]+134.9264816
predicted
DarkChem Lite v0.1.0
[M+Na]+135.7488816
predicted
DarkChem Lite v0.1.0
[M+Na]+148.03108
predicted
DeepCCS 1.0 (2019)

Targets

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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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52