3-Methylpyridine

Identification

Name
3-Methylpyridine
Accession Number
DB01996  (EXPT00181)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-18251
Categories
UNII
B083J4KF7F
CAS number
108-99-6
Weight
Average: 93.1265
Monoisotopic: 93.057849229
Chemical Formula
C6H7N
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCollagenase 3Not AvailableHuman
UStromelysin-1Not AvailableHuman
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

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
HET
3MP
Wikipedia
3-Methylpyridine
PDB Entries
1bm6 / 1eub

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
PropertyValueSource
melting point (°C)-18.1 °CPhysProp
boiling point (°C)144.1 °CPhysProp
water solubility1E+006 mg/L (at 25 °C)KIRK-OTHMER ENCYCL CHEM TECH, 20:644 (1996)
logP1.20HANSCH,C ET AL. (1995)
pKa5.63 (at 25 °C)KIRK-OTHMER ENCYCL CHEM TECH, 20:644 (1996)
Predicted Properties
PropertyValueSource
Water Solubility197.0 mg/mLALOGPS
logP1.11ALOGPS
logP1.27ChemAxon
logS0.33ALOGPS
pKa (Strongest Basic)5.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.94 m3·mol-1ChemAxon
Polarizability10.31 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9909
Blood Brain Barrier+0.9806
Caco-2 permeable+0.9031
P-glycoprotein substrateNon-substrate0.784
P-glycoprotein inhibitor INon-inhibitor0.9886
P-glycoprotein inhibitor IINon-inhibitor0.9969
Renal organic cation transporterNon-inhibitor0.8296
CYP450 2C9 substrateNon-substrate0.816
CYP450 2D6 substrateNon-substrate0.8783
CYP450 3A4 substrateNon-substrate0.8031
CYP450 1A2 substrateInhibitor0.5694
CYP450 2C9 inhibitorNon-inhibitor0.6235
CYP450 2D6 inhibitorNon-inhibitor0.7549
CYP450 2C19 inhibitorNon-inhibitor0.6807
CYP450 3A4 inhibitorNon-inhibitor0.8309
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8285
Ames testNon AMES toxic0.9682
CarcinogenicityNon-carcinogens0.8579
BiodegradationReady biodegradable0.6638
Rat acute toxicity2.2946 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9169
hERG inhibition (predictor II)Non-inhibitor0.9544
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
GC-MS Spectrum - EI-BGC-MSsplash10-00kf-9000000000-5fb57b3d6b75f2db13ce
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-66864d74d8303f94af13
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-6547e160a6da43a20e11
GC-MS Spectrum - EI-BGC-MSsplash10-00kf-9000000000-759c5b98b6c617c91a18
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-f5d09461ea2a38433f8f
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-e1e55a4a73fed6611540
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-2bd650731ad9e5518109
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-55acc7495020901c24ef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-5d5495ca47309e6ea21c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-d85c0691680bf01565ed
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-487e134234972a5ca7c0

Taxonomy

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
Methylpyridine / Heteroaromatic compound / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound / Aromatic heteromonocyclic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
methylpyridine (CHEBI:39922)

Targets

Kind
Protein
Organism
Human
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
  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]
Kind
Protein
Organism
Human
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
  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]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:09