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Identification
Name5-Iodouracil
Accession NumberDB03554  (EXPT01946)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 237.9833
Monoisotopic: 237.92392077
Chemical FormulaC4H3IN2O2
InChI KeyKSNXJLQDQOIRIP-UHFFFAOYSA-N
InChI
InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
IUPAC Name
5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione
SMILES
IC1=CNC(=O)NC1=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassDiazines
SubclassPyrimidines and Pyrimidine Derivatives
Direct parentHalopyrimidines
Alternative parentsPyrimidones; Hydropyrimidines; Aryl Iodides; Polyamines; Organoiodides
Substituentsaryl halide; aryl iodide; hydropyrimidine; polyamine; organoiodide; organohalogen; organonitrogen compound
Classification descriptionThis compound belongs to the halopyrimidines. These are aromatic compounds containing an halogen atom linked to a pyrimidine ring.
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 + 0.819
Blood Brain Barrier + 0.9681
Caco-2 permeable - 0.7515
P-glycoprotein substrate Non-substrate 0.7821
P-glycoprotein inhibitor I Non-inhibitor 0.9234
P-glycoprotein inhibitor II Non-inhibitor 1.0
Renal organic cation transporter Non-inhibitor 0.904
CYP450 2C9 substrate Non-substrate 0.7677
CYP450 2D6 substrate Non-substrate 0.8957
CYP450 3A4 substrate Non-substrate 0.7543
CYP450 1A2 substrate Non-inhibitor 0.7846
CYP450 2C9 substrate Non-inhibitor 0.9545
CYP450 2D6 substrate Non-inhibitor 0.9184
CYP450 2C19 substrate Non-inhibitor 0.9638
CYP450 3A4 substrate Non-inhibitor 0.9526
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.98
Ames test Non AMES toxic 0.8918
Carcinogenicity Non-carcinogens 0.9402
Biodegradation Not ready biodegradable 0.925
Rat acute toxicity 2.0643 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9568
hERG inhibition (predictor II) Non-inhibitor 0.9472
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.12e+00 g/lALOGPS
logP-0.07ALOGPS
logP0.13ChemAxon
logS-1.5ALOGPS
pKa (strongest acidic)8.14ChemAxon
pKa (strongest basic)-6.6ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count2ChemAxon
polar surface area58.2ChemAxon
rotatable bond count0ChemAxon
refractivity39.32ChemAxon
polarizability14.65ChemAxon
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 Compound69672
PubChem Substance46507512
BindingDB50124203
ChEBI43636
ChEMBL
HETIUR
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 17:21