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Identification
NameTetrahydrodeoxyuridine
Accession NumberDB03562  (EXPT03059)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 230.2179
Monoisotopic: 230.090271568
Chemical FormulaC9H14N2O5
InChI KeyXMJRLEURHMTTRX-BBVRLYRLSA-N
InChI
InChI=1S/C9H14N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h5-6,8,12-13H,1-4H2,(H,10,14,15)/t5-,6+,8-/m0/s1
IUPAC Name
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
SMILES
OC[C@H]1O[C@@H](C[C@@H]1O)N1CCC(=O)NC1=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassGlycosyl Compounds
Direct parentPyrimidine 2'-deoxyribonucleosides and Analogues
Alternative parentsPentoses; Ureides; Pyrimidones; Diazinanes; N-unsubstituted Carboxylic Acid Imides; Tetrahydrofurans; Oxolanes; Secondary Carboxylic Acid Amides; Tertiary Amines; Secondary Alcohols; Primary Alcohols; Ethers; Polyamines; Carboxylic Acids
Substituentspentose monosaccharide; ureide; pyrimidone; monosaccharide; 1,3-diazinane; pyrimidine; oxolane; carboxylic acid imide, n-unsubstituted; tetrahydrofuran; secondary alcohol; secondary carboxylic acid amide; carboxamide group; tertiary amine; primary alcohol; polyamine; carboxylic acid; ether; carboxylic acid derivative; organonitrogen compound; amine; alcohol
Classification descriptionThis compound belongs to the pyrimidine 2'-deoxyribonucleosides and analogues. These are compounds consisting of a pyrimidine linked to a ribose which lacks an hydroxyl group at position 2.
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 + 0.8309
Blood Brain Barrier + 0.6545
Caco-2 permeable - 0.7782
P-glycoprotein substrate Non-substrate 0.598
P-glycoprotein inhibitor I Non-inhibitor 0.6964
P-glycoprotein inhibitor II Non-inhibitor 0.6808
Renal organic cation transporter Non-inhibitor 0.8323
CYP450 2C9 substrate Non-substrate 0.8154
CYP450 2D6 substrate Non-substrate 0.8624
CYP450 3A4 substrate Non-substrate 0.5489
CYP450 1A2 substrate Non-inhibitor 0.9478
CYP450 2C9 substrate Non-inhibitor 0.9318
CYP450 2D6 substrate Non-inhibitor 0.9401
CYP450 2C19 substrate Non-inhibitor 0.9321
CYP450 3A4 substrate Non-inhibitor 0.9765
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9656
Ames test Non AMES toxic 0.572
Carcinogenicity Non-carcinogens 0.8882
Biodegradation Ready biodegradable 0.6271
Rat acute toxicity 1.9529 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8593
hERG inhibition (predictor II) Non-inhibitor 0.7438
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.15e+02 g/lALOGPS
logP-1.7ALOGPS
logP-1.9ChemAxon
logS-0.3ALOGPS
pKa (strongest acidic)11.64ChemAxon
pKa (strongest basic)-3ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count3ChemAxon
polar surface area99.1ChemAxon
rotatable bond count2ChemAxon
refractivity50.83ChemAxon
polarizability22.11ChemAxon
number of rings2ChemAxon
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 Compound46936717
PubChem Substance46507365
HETTHU
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Cytidine deaminase

Kind: protein

Organism: Bacillus subtilis (strain 168)

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytidine deaminase P19079 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 17:21