NAV

Tetrahydrodeoxyuridine

Identification

Generic Name
Tetrahydrodeoxyuridine
DrugBank Accession Number
DB03562
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 230.2179
Monoisotopic: 230.090271568
Chemical Formula
C9H14N2O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCytidine deaminaseNot AvailableBacillus subtilis (strain 168)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XMJRLEURHMTTRX-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
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
SMILES
[H]N1C(=O)CCN(C2C[C@H](O)[C@@H](CO)O2)C1=O

References

General References
Not Available
PubChem Compound
5289468
PubChem Substance
46507365
ChemSpider
4451430
PDBe Ligand
THU
PDB Entries
1jtk / 1uwz / 1ux0 / 1ux1

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility115.0 mg/mLALOGPS
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 Area99.1 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity50.83 m3·mol-1Chemaxon
Polarizability21.86 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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-8920000000-279401d16948664d31af
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-3900000000-c15decb2f14491ea1b37
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dj-9630000000-d67631556e68a1ed5849
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-8910000000-ceecfccde3e925305efe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-9100000000-8e1c73ee4ddca6c3bdb9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00r5-9210000000-1ec4a18122a0ecb85f6a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001c-6900000000-9f324af763eddeba7dbf
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-147.66676
predicted
DeepCCS 1.0 (2019)
[M+H]+150.06282
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.97534
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cytidine deaminase
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
Uniprot Name
Cytidine deaminase
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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52