Identification
NameTetrahydrodeoxyuridine
Accession NumberDB03562  (EXPT03059)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 230.2179
Monoisotopic: 230.090271568
Chemical FormulaC9H14N2O5
InChI KeyXMJRLEURHMTTRX-FWHJPCMOSA-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
4-hydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,5,6-tetrahydropyrimidin-2-one
SMILES
[H][C@]1(O)CC([H])(O[C@]1([H])CO)N1CCC(O)=NC1=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Cytidine deaminaseProteinunknownNot AvailableBacillus subtilis (strain 168)P19079 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility39.2 mg/mLALOGPS
logP-1.8ALOGPS
logP-1.5ChemAxon
logS-0.77ALOGPS
pKa (Strongest Acidic)7.08ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area102.59 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.15 m3·mol-1ChemAxon
Polarizability21.88 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8309
Blood Brain Barrier+0.6545
Caco-2 permeable-0.7782
P-glycoprotein substrateNon-substrate0.598
P-glycoprotein inhibitor INon-inhibitor0.6964
P-glycoprotein inhibitor IINon-inhibitor0.6808
Renal organic cation transporterNon-inhibitor0.8323
CYP450 2C9 substrateNon-substrate0.8154
CYP450 2D6 substrateNon-substrate0.8624
CYP450 3A4 substrateNon-substrate0.5489
CYP450 1A2 substrateNon-inhibitor0.9478
CYP450 2C9 inhibitorNon-inhibitor0.9318
CYP450 2D6 inhibitorNon-inhibitor0.9401
CYP450 2C19 inhibitorNon-inhibitor0.9321
CYP450 3A4 inhibitorNon-inhibitor0.9765
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9656
Ames testNon AMES toxic0.572
CarcinogenicityNon-carcinogens0.8882
BiodegradationReady biodegradable0.6271
Rat acute toxicity1.9529 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8593
hERG inhibition (predictor II)Non-inhibitor0.7438
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
ClassificationNot classified

Targets

Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
This enzyme scavenges exogenous and endogenous cytidine and 2'-deoxycytidine for UMP synthesis.
Gene Name:
cdd
Uniprot ID:
P19079
Molecular Weight:
14853.885 Da
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:17139284 ]
  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:17016423 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:48