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Identification
NameN-[Amino(Imino)Methyl]Glycine
Accession NumberDB02751  (EXPT02364)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 117.1066
Monoisotopic: 117.053826483
Chemical FormulaC3H7N3O2
InChI KeyInChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N
InChI
InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
IUPAC Name
2-carbamimidamidoacetic acid
SMILES
NC(=N)NCC(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 parentsGuanidines; Enolates; Polyamines; Carboxylic Acids; Amidines
Substituentsguanidine; enolate; carboxylic acid; amidine; 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 + 0.9079
Blood Brain Barrier + 0.6387
Caco-2 permeable - 0.7303
P-glycoprotein substrate Non-substrate 0.669
P-glycoprotein inhibitor I Non-inhibitor 0.9716
P-glycoprotein inhibitor II Non-inhibitor 0.9497
Renal organic cation transporter Non-inhibitor 0.8746
CYP450 2C9 substrate Non-substrate 0.8312
CYP450 2D6 substrate Non-substrate 0.7472
CYP450 3A4 substrate Non-substrate 0.8402
CYP450 1A2 substrate Non-inhibitor 0.9343
CYP450 2C9 substrate Non-inhibitor 0.9317
CYP450 2D6 substrate Non-inhibitor 0.9329
CYP450 2C19 substrate Non-inhibitor 0.9121
CYP450 3A4 substrate Non-inhibitor 0.929
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9966
Ames test Non AMES toxic 0.6378
Carcinogenicity Non-carcinogens 0.8665
Biodegradation Ready biodegradable 0.7636
Rat acute toxicity 1.5599 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9765
hERG inhibition (predictor II) Non-inhibitor 0.9734
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.19e+00 g/lALOGPS
logP-1.8ALOGPS
logP-3.1ChemAxon
logS-1.4ALOGPS
pKa (strongest acidic)3.37ChemAxon
pKa (strongest basic)12.24ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count4ChemAxon
polar surface area99.2ChemAxon
rotatable bond count2ChemAxon
refractivity36.72ChemAxon
polarizability10.45ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound763
PubChem Substance46506215
ChemSpider743
HETNMG
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Guanidinoacetate N-methyltransferase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Guanidinoacetate N-methyltransferase Q14353 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
  3. 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. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18