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Identification
Name6-Carboxymethyluracil
Accession NumberDB03048  (EXPT03164)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 170.1228
Monoisotopic: 170.03275669
Chemical FormulaC6H6N2O4
InChI KeyNQAUNZZEYKWTHM-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)
IUPAC Name
2-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetic acid
SMILES
OC(=O)CC1=CC(=O)NC(=O)N1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassDiazines
SubclassPyrimidines and Pyrimidine Derivatives
Direct parentPyrimidones
Alternative parentsHydropyrimidines; Polyamines; Enolates; Carboxylic Acids
Substituentshydropyrimidine; carboxylic acid derivative; enolate; polyamine; carboxylic acid; organonitrogen compound
Classification descriptionThis compound belongs to the pyrimidones. These are compounds whose pyrimidine ring bears a ketone.
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 - 0.6423
Blood Brain Barrier + 0.8989
Caco-2 permeable - 0.8068
P-glycoprotein substrate Non-substrate 0.6461
P-glycoprotein inhibitor I Non-inhibitor 0.9851
P-glycoprotein inhibitor II Non-inhibitor 1.0
Renal organic cation transporter Non-inhibitor 0.9255
CYP450 2C9 substrate Non-substrate 0.6826
CYP450 2D6 substrate Non-substrate 0.8392
CYP450 3A4 substrate Non-substrate 0.7215
CYP450 1A2 substrate Non-inhibitor 0.8095
CYP450 2C9 substrate Non-inhibitor 0.9679
CYP450 2D6 substrate Non-inhibitor 0.9418
CYP450 2C19 substrate Non-inhibitor 0.9701
CYP450 3A4 substrate Non-inhibitor 0.9764
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9881
Ames test Non AMES toxic 0.9107
Carcinogenicity Non-carcinogens 0.9223
Biodegradation Ready biodegradable 0.804
Rat acute toxicity 1.7949 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9786
hERG inhibition (predictor II) Non-inhibitor 0.9832
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.0ALOGPS
logP-0.83ALOGPS
logP-1.3ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.5 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.82 m3·mol-1ChemAxon
Polarizability14.31 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound73271
PubChem Substance46507113
ChEBI46371
ChEMBL
HETUAA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Dihydropyrimidine dehydrogenase [NADP(+)]

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Dihydropyrimidine dehydrogenase [NADP(+)] Q12882 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19