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Identification
Name(5s)-5-Iododihydro-2,4(1h,3h)-Pyrimidinedione
Accession NumberDB02303  (EXPT01839)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 239.9992
Monoisotopic: 239.939570834
Chemical FormulaC4H5IN2O2
InChI KeyYGKCTZPSAOUUMT-UWTATZPHSA-N
InChI
InChI=1S/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/t2-/m1/s1
IUPAC Name
(5R)-5-iodo-1,3-diazinane-2,4-dione
SMILES
I[C@@H]1CNC(=O)NC1=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassDiazines
SubclassPyrimidines and Pyrimidine Derivatives
Direct parentPyrimidones
Alternative parentsUreides; Diazinanes; N-unsubstituted Carboxylic Acid Imides; Secondary Carboxylic Acid Amides; Carboxylic Acids; Polyamines; Organoiodides; Alkyl Iodides
Substituents1,3-diazinane; carboxylic acid imide, n-unsubstituted; secondary carboxylic acid amide; carboxamide group; polyamine; carboxylic acid; carboxylic acid derivative; organoiodide; organohalogen; organonitrogen compound; alkyl iodide; alkyl halide
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 + 0.8611
Blood Brain Barrier + 0.9731
Caco-2 permeable - 0.6477
P-glycoprotein substrate Non-substrate 0.7563
P-glycoprotein inhibitor I Non-inhibitor 0.8414
P-glycoprotein inhibitor II Non-inhibitor 0.9945
Renal organic cation transporter Non-inhibitor 0.858
CYP450 2C9 substrate Non-substrate 0.8389
CYP450 2D6 substrate Non-substrate 0.8445
CYP450 3A4 substrate Non-substrate 0.7402
CYP450 1A2 substrate Non-inhibitor 0.8247
CYP450 2C9 substrate Non-inhibitor 0.9452
CYP450 2D6 substrate Non-inhibitor 0.9239
CYP450 2C19 substrate Non-inhibitor 0.8895
CYP450 3A4 substrate Non-inhibitor 0.9821
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9844
Ames test AMES toxic 0.5844
Carcinogenicity Non-carcinogens 0.9334
Biodegradation Not ready biodegradable 0.9275
Rat acute toxicity 2.1614 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9581
hERG inhibition (predictor II) Non-inhibitor 0.9425
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.26e+01 g/lALOGPS
logP-0.05ALOGPS
logP-0.17ChemAxon
logS-1.3ALOGPS
pKa (strongest acidic)10.49ChemAxon
pKa (strongest basic)-8.1ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count2ChemAxon
polar surface area58.2ChemAxon
rotatable bond count0ChemAxon
refractivity38.47ChemAxon
polarizability15.24ChemAxon
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 Compound46936340
PubChem Substance46505684
ChemSpider1245
HETIDH
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 17:17