2-Isobutyl-3-methoxypyrazine
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Identification
- Generic Name
- 2-Isobutyl-3-methoxypyrazine
- DrugBank Accession Number
- DB04512
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 166.2203
Monoisotopic: 166.11061308 - Chemical Formula
- C9H14N2O
- Synonyms
- 3-Isobutyl-2-methoxypyrazine
- External IDs
- FEMA NO. 3132
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEpididymal-specific lipocalin-9 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- 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
- S327O0T12O
- CAS number
- 24683-00-9
- 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=C(CC(C)C)N=CC=N1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0031860
- PubChem Compound
- 32594
- PubChem Substance
- 46504637
- ChemSpider
- 30208
- BindingDB
- 12031
- ChEMBL
- CHEMBL97355
- ZINC
- ZINC000000156517
- PDBe Ligand
- PRZ
- Wikipedia
- Methoxypyrazines
- PDB Entries
- 1dzk / 1gt1 / 1hqp / 1qy1 / 1yp6 / 2nnd / 2p70
Clinical Trials
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
Property Value Source Water Solubility 20.9 mg/mL ALOGPS logP 2.11 ALOGPS logP 1.54 Chemaxon logS -0.9 ALOGPS pKa (Strongest Basic) 0.98 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 35.01 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 46.89 m3·mol-1 Chemaxon Polarizability 18.38 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9723 Blood Brain Barrier + 0.9854 Caco-2 permeable + 0.6603 P-glycoprotein substrate Non-substrate 0.5823 P-glycoprotein inhibitor I Non-inhibitor 0.8825 P-glycoprotein inhibitor II Non-inhibitor 0.9799 Renal organic cation transporter Non-inhibitor 0.8501 CYP450 2C9 substrate Non-substrate 0.8149 CYP450 2D6 substrate Non-substrate 0.6076 CYP450 3A4 substrate Substrate 0.5894 CYP450 1A2 substrate Inhibitor 0.5373 CYP450 2C9 inhibitor Non-inhibitor 0.9422 CYP450 2D6 inhibitor Non-inhibitor 0.9204 CYP450 2C19 inhibitor Non-inhibitor 0.6872 CYP450 3A4 inhibitor Non-inhibitor 0.9393 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7503 Ames test Non AMES toxic 0.764 Carcinogenicity Non-carcinogens 0.9447 Biodegradation Not ready biodegradable 0.9891 Rat acute toxicity 2.4777 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9785 hERG inhibition (predictor II) Non-inhibitor 0.892
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 140.4314289 predictedDarkChem Lite v0.1.0 [M-H]- 140.5958289 predictedDarkChem Lite v0.1.0 [M-H]- 140.0922289 predictedDarkChem Lite v0.1.0 [M-H]- 142.4980289 predictedDarkChem Lite v0.1.0 [M-H]- 137.4244 predictedDeepCCS 1.0 (2019) [M+H]+ 141.1120289 predictedDarkChem Lite v0.1.0 [M+H]+ 141.1023289 predictedDarkChem Lite v0.1.0 [M+H]+ 141.3441289 predictedDarkChem Lite v0.1.0 [M+H]+ 143.4932289 predictedDarkChem Lite v0.1.0 [M+H]+ 140.22694 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.7749289 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.2532289 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.7197289 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.13329 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEpididymal-specific lipocalin-9
- 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
- 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