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Identification
NameDimethylglycine
Accession NumberDB02083  (EXPT01225)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number1118-68-9
WeightAverage: 103.1198
Monoisotopic: 103.063328537
Chemical FormulaC4H9NO2
InChI KeyFFDGPVCHZBVARC-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
IUPAC Name
2-(dimethylamino)acetic acid
SMILES
CN(C)CC(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acids and Derivatives
Alternative parentsTertiary Amines; Polyamines; Enolates; Carboxylic Acids
Substituentstertiary amine; carboxylic acid; enolate; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9652
Blood Brain Barrier + 0.9325
Caco-2 permeable + 0.6471
P-glycoprotein substrate Non-substrate 0.7086
P-glycoprotein inhibitor I Non-inhibitor 0.9753
P-glycoprotein inhibitor II Non-inhibitor 0.9693
Renal organic cation transporter Non-inhibitor 0.9009
CYP450 2C9 substrate Non-substrate 0.8119
CYP450 2D6 substrate Non-substrate 0.8624
CYP450 3A4 substrate Non-substrate 0.6141
CYP450 1A2 substrate Non-inhibitor 0.8959
CYP450 2C9 substrate Non-inhibitor 0.9751
CYP450 2D6 substrate Non-inhibitor 0.9411
CYP450 2C19 substrate Non-inhibitor 0.9739
CYP450 3A4 substrate Non-inhibitor 0.9808
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9919
Ames test Non AMES toxic 0.9363
Carcinogenicity Carcinogens 0.5934
Biodegradation Ready biodegradable 0.6461
Rat acute toxicity 2.1692 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9489
hERG inhibition (predictor II) Non-inhibitor 0.9504
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point185.5 °CPhysProp
boiling point63.9 °CPhysProp
logP-2.91TSAI,RS ET AL. (1991)
pKa2.04TSAI,RS ET AL. (1991)
Predicted Properties
PropertyValueSource
Water Solubility939.0ALOGPS
logP-1.7ALOGPS
logP-3.1ChemAxon
logS0.96ALOGPS
pKa (Strongest Acidic)1.88ChemAxon
pKa (Strongest Basic)9.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.54 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.07 m3·mol-1ChemAxon
Polarizability10.47 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraGC-MSMS/MSLC-MS1D NMR2D NMR
References
Synthesis Reference

Roger V. Kendall, John W. Lawson, “Dimethylglycine enhancement of antibody production.” U.S. Patent US5118618, issued December, 1982.

US5118618
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC01026
PubChem Compound673
PubChem Substance46507083
ChemSpider653
ChEBI17724
ChEMBL
HETDMG
WikipediaDimethylglycine
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Monomeric sarcosine oxidase

Kind: protein

Organism: Bacillus sp. (strain B-0618)

Pharmacological action: unknown

Components

Name UniProt ID Details
Monomeric sarcosine oxidase P40859 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17