Tetrahydrodeoxyuridine
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Identification
- Generic Name
- Tetrahydrodeoxyuridine
- DrugBank Accession Number
- DB03562
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 230.2179
Monoisotopic: 230.090271568 - Chemical Formula
- C9H14N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCytidine deaminase Not Available Bacillus 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
Clinical Trials
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
Property Value Source Water Solubility 115.0 mg/mL ALOGPS logP -1.7 ALOGPS logP -1.9 Chemaxon logS -0.3 ALOGPS pKa (Strongest Acidic) 11.64 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 99.1 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 50.83 m3·mol-1 Chemaxon Polarizability 21.86 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.9318 CYP450 2D6 inhibitor Non-inhibitor 0.9401 CYP450 2C19 inhibitor Non-inhibitor 0.9321 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-8920000000-279401d16948664d31af Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-3900000000-c15decb2f14491ea1b37 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03dj-9630000000-d67631556e68a1ed5849 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014j-8910000000-ceecfccde3e925305efe Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0005-9100000000-8e1c73ee4ddca6c3bdb9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00r5-9210000000-1ec4a18122a0ecb85f6a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001c-6900000000-9f324af763eddeba7dbf Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 147.66676 predictedDeepCCS 1.0 (2019) [M+H]+ 150.06282 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.97534 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCytidine 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52