NAV

3-Methylpyridine

Identification

Generic Name
3-Methylpyridine
DrugBank Accession Number
DB01996
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 93.1265
Monoisotopic: 93.057849229
Chemical Formula
C6H7N
Synonyms
Not Available
External IDs
  • NSC-18251
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCollagenase 3Not AvailableHumans
UStromelysin-1Not 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

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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)
Affected organisms
Not Available

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
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

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PhaseStatusPurposeConditionsCount

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-MSsplash10-0006-9000000000-f6fe3e5eff0b70caf9df
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-dfe14830dc3d5de4b943
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-01529cd15460f539a205
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-b3ff7b66dc74485e3b04
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-94c3856cd9b867a34261
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0i0c-9000000000-d733af24ae315583872b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-9000000000-76663d5a3e1cd3dc03cc
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]-110.9102461
predicted
DarkChem Lite v0.1.0
[M-H]-110.9668461
predicted
DarkChem Lite v0.1.0
[M-H]-110.8661461
predicted
DarkChem Lite v0.1.0
[M-H]-111.1588461
predicted
DarkChem Lite v0.1.0
[M-H]-117.87425
predicted
DeepCCS 1.0 (2019)
[M+H]+112.1130461
predicted
DarkChem Lite v0.1.0
[M+H]+111.8171461
predicted
DarkChem Lite v0.1.0
[M+H]+111.9652461
predicted
DarkChem Lite v0.1.0
[M+H]+112.0437461
predicted
DarkChem Lite v0.1.0
[M+H]+120.35678
predicted
DeepCCS 1.0 (2019)
[M+Na]+111.4165461
predicted
DarkChem Lite v0.1.0
[M+Na]+111.4192461
predicted
DarkChem Lite v0.1.0
[M+Na]+111.3455461
predicted
DarkChem Lite v0.1.0
[M+Na]+128.7595
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Collagenase 3
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
  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]
Details2. Stromelysin-1
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
  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]

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