3-Methylpyridine
Identification
- Name
- 3-Methylpyridine
- Accession Number
- DB01996
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 93.1265
Monoisotopic: 93.057849229 - Chemical Formula
- C6H7N
- Synonyms
- Not Available
- External IDs
- NSC-18251
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UCollagenase 3 Not Available Humans UStromelysin-1 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
Learn about our commercial Adverse Effects data.
Learn More- 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
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Methylpyridines
- Direct Parent
- Methylpyridines
- Alternative Parents
- Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Methylpyridine / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- methylpyridine (CHEBI:39922)
Chemical Identifiers
- UNII
- B083J4KF7F
- CAS number
- 108-99-6
- InChI Key
- ITQTTZVARXURQS-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
- IUPAC Name
- 3-methylpyridine
- SMILES
- CC1=CC=CN=C1
References
- Synthesis Reference
Helmut Beschke, Hans Schaefer, Gerd Schreyer, Wilhelm Alfons Schuler, Wolfgang Weigert, "Catalyst for the production of pyridine and 3-methylpyridine." U.S. Patent US3960766, issued February, 1971.
US3960766- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0061887
- PubChem Compound
- 7970
- PubChem Substance
- 46507201
- ChemSpider
- 21106520
- ChEBI
- 39922
- ChEMBL
- CHEMBL15722
- ZINC
- ZINC000008294958
- PDBe Ligand
- 3MP
- Wikipedia
- 3-Methylpyridine
- PDB Entries
- 1bm6 / 1eub
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) -18.1 °C PhysProp boiling point (°C) 144.1 °C PhysProp water solubility 1E+006 mg/L (at 25 °C) KIRK-OTHMER ENCYCL CHEM TECH, 20:644 (1996) logP 1.20 HANSCH,C ET AL. (1995) pKa 5.63 (at 25 °C) KIRK-OTHMER ENCYCL CHEM TECH, 20:644 (1996) - Predicted Properties
Property Value Source Water Solubility 197.0 mg/mL ALOGPS logP 1.11 ALOGPS logP 1.27 ChemAxon logS 0.33 ALOGPS pKa (Strongest Basic) 5.63 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 1 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 12.89 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 28.94 m3·mol-1 ChemAxon Polarizability 10.31 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 + 0.9909 Blood Brain Barrier + 0.9806 Caco-2 permeable + 0.9031 P-glycoprotein substrate Non-substrate 0.784 P-glycoprotein inhibitor I Non-inhibitor 0.9886 P-glycoprotein inhibitor II Non-inhibitor 0.9969 Renal organic cation transporter Non-inhibitor 0.8296 CYP450 2C9 substrate Non-substrate 0.816 CYP450 2D6 substrate Non-substrate 0.8783 CYP450 3A4 substrate Non-substrate 0.8031 CYP450 1A2 substrate Inhibitor 0.5694 CYP450 2C9 inhibitor Non-inhibitor 0.6235 CYP450 2D6 inhibitor Non-inhibitor 0.7549 CYP450 2C19 inhibitor Non-inhibitor 0.6807 CYP450 3A4 inhibitor Non-inhibitor 0.8309 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8285 Ames test Non AMES toxic 0.9682 Carcinogenicity Non-carcinogens 0.8579 Biodegradation Ready biodegradable 0.6638 Rat acute toxicity 2.2946 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9169 hERG inhibition (predictor II) Non-inhibitor 0.9544
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Plays a role in the degradation of extracellular matrix proteins including fibrillar collagen, fibronectin, TNC and ACAN. Cleaves triple helical collagens, including type I, type II and type III co...
- Gene Name
- MMP13
- Uniprot ID
- P45452
- Uniprot Name
- Collagenase 3
- Molecular Weight
- 53819.32 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. [PubMed:17139284]
- 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase.
- Gene Name
- MMP3
- Uniprot ID
- P08254
- Uniprot Name
- Stromelysin-1
- Molecular Weight
- 53976.84 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. [PubMed:17139284]
- 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]
Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52