6-Carboxymethyluracil
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Identification
- Generic Name
- 6-Carboxymethyluracil
- DrugBank Accession Number
- DB03048
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 170.1228
Monoisotopic: 170.03275669 - Chemical Formula
- C6H6N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Hydroxypyrimidines
- Alternative Parents
- Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyrimidine / Monocarboxylic acid or derivatives / Organic nitrogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- monocarboxylic acid (CHEBI:46371)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- EF762EX2DY
- CAS number
- Not Available
- InChI Key
- NQAUNZZEYKWTHM-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)
- IUPAC Name
- 2-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetic acid
- SMILES
- OC(=O)CC1=CC(=O)NC(=O)N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 73271
- PubChem Substance
- 46507113
- ChemSpider
- 66017
- ChEBI
- 46371
- ChEMBL
- CHEMBL593503
- ZINC
- ZINC000000403617
- PDBe Ligand
- UAA
- PDB Entries
- 1gt8
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 4.0 mg/mL ALOGPS logP -0.83 ALOGPS logP -1.3 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 3.77 Chemaxon pKa (Strongest Basic) -5.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 95.5 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 37.82 m3·mol-1 Chemaxon Polarizability 14.32 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 - 0.6423 Blood Brain Barrier + 0.8989 Caco-2 permeable - 0.8068 P-glycoprotein substrate Non-substrate 0.6461 P-glycoprotein inhibitor I Non-inhibitor 0.9851 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9255 CYP450 2C9 substrate Non-substrate 0.6826 CYP450 2D6 substrate Non-substrate 0.8392 CYP450 3A4 substrate Non-substrate 0.7215 CYP450 1A2 substrate Non-inhibitor 0.8095 CYP450 2C9 inhibitor Non-inhibitor 0.9679 CYP450 2D6 inhibitor Non-inhibitor 0.9418 CYP450 2C19 inhibitor Non-inhibitor 0.9701 CYP450 3A4 inhibitor Non-inhibitor 0.9764 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9881 Ames test Non AMES toxic 0.9107 Carcinogenicity Non-carcinogens 0.9223 Biodegradation Ready biodegradable 0.804 Rat acute toxicity 1.7949 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9786 hERG inhibition (predictor II) Non-inhibitor 0.9832
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00b9-5900000000-e8231d9c92604121ce70 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0900000000-bf61e9f80a4b3372631d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-4900000000-5b225b6c0971e1f098e7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1900000000-b28bf0ef9be1143cc27c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-9300000000-4da8eda557d23d7d1f68 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05n3-9300000000-1999b47969e0bc1c7902 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-e36b8298e35531884848 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]- 139.1945157 predictedDarkChem Lite v0.1.0 [M-H]- 129.90341 predictedDeepCCS 1.0 (2019) [M+H]+ 139.9853157 predictedDarkChem Lite v0.1.0 [M+H]+ 132.9474 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.6666157 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.08162 predictedDeepCCS 1.0 (2019)
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 June 12, 2020 16:52