2-Methoxy-3-Isopropylpyrazine
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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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- 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
- 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
- External Links
- 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
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 61.4 mg/mL ALOGPS logP 2.08 ALOGPS logP 1.35 Chemaxon logS -0.39 ALOGPS pKa (Strongest Basic) 0.88 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 2 Chemaxon Refractivity 42.31 m3·mol-1 Chemaxon Polarizability 16.41 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.978 Blood Brain Barrier + 0.9797 Caco-2 permeable + 0.693 P-glycoprotein substrate Non-substrate 0.6609 P-glycoprotein inhibitor I Non-inhibitor 0.9059 P-glycoprotein inhibitor II Non-inhibitor 0.9959 Renal organic cation transporter Non-inhibitor 0.9061 CYP450 2C9 substrate Non-substrate 0.812 CYP450 2D6 substrate Non-substrate 0.6356 CYP450 3A4 substrate Substrate 0.5182 CYP450 1A2 substrate Inhibitor 0.6298 CYP450 2C9 inhibitor Non-inhibitor 0.9728 CYP450 2D6 inhibitor Non-inhibitor 0.9687 CYP450 2C19 inhibitor Non-inhibitor 0.7471 CYP450 3A4 inhibitor Non-inhibitor 0.9116 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8052 Ames test Non AMES toxic 0.773 Carcinogenicity Non-carcinogens 0.9563 Biodegradation Not ready biodegradable 0.9767 Rat acute toxicity 2.2875 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9875 hERG inhibition (predictor II) Non-inhibitor 0.9194
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.7954816 predictedDarkChem Lite v0.1.0 [M-H]- 134.7794816 predictedDarkChem Lite v0.1.0 [M-H]- 135.2080816 predictedDarkChem Lite v0.1.0 [M-H]- 136.47566 predictedDeepCCS 1.0 (2019) [M+H]+ 135.6560816 predictedDarkChem Lite v0.1.0 [M+H]+ 135.7635816 predictedDarkChem Lite v0.1.0 [M+H]+ 135.8768816 predictedDarkChem Lite v0.1.0 [M+H]+ 139.24388 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.2772816 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.9264816 predictedDarkChem Lite v0.1.0 [M+Na]+ 135.7488816 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.03108 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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