Identification
- Generic Name
- (5S)-5-Iododihydro-2,4(1H,3H)-pyrimidinedione
- DrugBank Accession Number
- DB02303
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (5S)-5-Iododihydro-2,4(1H,3H)-pyrimidinedione (DB02303)
- Weight
- Average: 239.9992
Monoisotopic: 239.939570834 - Chemical Formula
- C4H5IN2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydropyrimidine dehydrogenase [NADP(+)] Not Available Humans - 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
- YGKCTZPSAOUUMT-REOHCLBHSA-N
- InChI
- InChI=1S/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/t2-/m0/s1
- IUPAC Name
- (5S)-5-iodo-1,3-diazinane-2,4-dione
- SMILES
- [H]N1C[C@H](I)C(=O)N([H])C1=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1gth
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 12.6 mg/mL ALOGPS logP -0.05 ALOGPS logP -0.17 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 10.89 Chemaxon pKa (Strongest Basic) -8.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 58.2 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 38.47 m3·mol-1 Chemaxon Polarizability 15.21 Å3 Chemaxon Number of Rings 1 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 + 0.8611 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 inhibitor Non-inhibitor 0.9452 CYP450 2D6 inhibitor Non-inhibitor 0.9239 CYP450 2C19 inhibitor Non-inhibitor 0.8895 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Involved in pyrimidine base degradation. Catalyzes the reduction of uracil and thymine. Also involved the degradation of the chemotherapeutic drug 5-fluorouracil.
- Gene Name
- DPYD
- Uniprot ID
- Q12882
- Uniprot Name
- Dihydropyrimidine dehydrogenase [NADP(+)]
- Molecular Weight
- 111400.32 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14