Identification
- Generic Name
- Dihydrouracil
- DrugBank Accession Number
- DB01849
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Dihydrouracil (DB01849)
- Weight
- Average: 114.1026
Monoisotopic: 114.042927446 - Chemical Formula
- C4H6N2O2
- Synonyms
- 2,4-Dioxotetrahydropyrimidine
- 5,6-Dihydro-2,4-dihydroxypyrimidine
- 5,6-dihydrouracil
- Dihydro-2,4(1H,3H)-pyrimidinedione
- Dihydrouracile
- Hydrouracil
- External IDs
- NSC-11867
Pharmacology
- Indication
Not Available
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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
- Not Available
- 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
Pathway Category Carnosinuria, Carnosinemia Disease Pyrimidine Metabolism Metabolic MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy) Disease beta-Alanine Metabolism Metabolic beta-Ureidopropionase Deficiency Disease Dihydropyrimidinase Deficiency Disease UMP Synthase Deficiency (Orotic Aciduria) Disease GABA-Transaminase Deficiency Disease Ureidopropionase Deficiency Disease - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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
- Pyrimidones
- Alternative Parents
- N-acyl ureas / Diazinanes / Dicarboximides / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 1,3-diazinane / Aliphatic heteromonocyclic compound / Azacycle / Carbonic acid derivative / Carbonyl group / Carboxylic acid derivative / Dicarboximide / Hydrocarbon derivative / N-acyl urea / Organic nitrogen compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- pyrimidone (CHEBI:15901) / a base derivative, a pyrimidine-related compound (DI-H-URACIL)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 016FR52RU5
- CAS number
- 504-07-4
- InChI Key
- OIVLITBTBDPEFK-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
- IUPAC Name
- 1,3-diazinane-2,4-dione
- SMILES
- O=C1CCNC(=O)N1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000076
- KEGG Compound
- C00429
- PubChem Compound
- 649
- PubChem Substance
- 46504633
- ChemSpider
- 629
- ChEBI
- 15901
- ZINC
- ZINC000000895228
- PDBe Ligand
- DUC
- Wikipedia
- Dihydrouracil
- PDB Entries
- 1uaq / 2fvk / 4xk4
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 25.9 mg/mL ALOGPS logP -1.3 ALOGPS logP -1.2 Chemaxon logS -0.64 ALOGPS pKa (Strongest Acidic) 11.73 Chemaxon pKa (Strongest Basic) -7.6 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 25.75 m3·mol-1 Chemaxon Polarizability 10.13 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 + 0.9077 Blood Brain Barrier + 0.9829 Caco-2 permeable - 0.6171 P-glycoprotein substrate Non-substrate 0.6037 P-glycoprotein inhibitor I Non-inhibitor 0.859 P-glycoprotein inhibitor II Non-inhibitor 0.9949 Renal organic cation transporter Non-inhibitor 0.7653 CYP450 2C9 substrate Non-substrate 0.7854 CYP450 2D6 substrate Non-substrate 0.7988 CYP450 3A4 substrate Non-substrate 0.7025 CYP450 1A2 substrate Non-inhibitor 0.8819 CYP450 2C9 inhibitor Non-inhibitor 0.9474 CYP450 2D6 inhibitor Non-inhibitor 0.9526 CYP450 2C19 inhibitor Non-inhibitor 0.9568 CYP450 3A4 inhibitor Non-inhibitor 0.9936 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9915 Ames test Non AMES toxic 0.5594 Carcinogenicity Non-carcinogens 0.956 Biodegradation Ready biodegradable 0.8906 Rat acute toxicity 1.6985 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9387 hERG inhibition (predictor II) Non-inhibitor 0.9304
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 116.0213155 predictedDarkChem Lite v0.1.0 [M-H]- 116.0407155 predictedDarkChem Lite v0.1.0 [M-H]- 116.0319155 predictedDarkChem Lite v0.1.0 [M-H]- 122.641174 predictedDeepCCS 1.0 (2019) [M+H]+ 118.4178155 predictedDarkChem Lite v0.1.0 [M+H]+ 118.4148155 predictedDarkChem Lite v0.1.0 [M+H]+ 118.2800155 predictedDarkChem Lite v0.1.0 [M+H]+ 124.72931 predictedDeepCCS 1.0 (2019) [M+Na]+ 118.1374155 predictedDarkChem Lite v0.1.0 [M+Na]+ 118.0889155 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.07578 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52