Identification
- Generic Name
- Dihydroorotic Acid
- DrugBank Accession Number
- DB02129
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Dihydroorotic Acid (DB02129)
- Weight
- Average: 158.1121
Monoisotopic: 158.03275669 - Chemical Formula
- C5H6N2O4
- 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 UDihydroorotase Not Available Escherichia coli (strain K12) - 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 Pyrimidine Metabolism Metabolic MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy) Disease beta-Ureidopropionase Deficiency Disease Dihydropyrimidinase Deficiency Disease UMP Synthase Deficiency (Orotic Aciduria) Disease - Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- Pyrimidones / N-acyl ureas / Diazinanes / Dicarboximides / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- 1,3-diazinane / Aliphatic heteromonocyclic compound / Alpha-amino acid or derivatives / Azacycle / Carbonic acid derivative / Carbonyl group / Carboxylic acid / Dicarboximide / Hydrocarbon derivative / Monocarboxylic acid or derivatives show 12 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- dihydroorotic acid (CHEBI:17025)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 4LPL64ZNA5
- CAS number
- 155-54-4
- InChI Key
- UFIVEPVSAGBUSI-REOHCLBHSA-N
- InChI
- InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
- IUPAC Name
- (4S)-2,6-dioxo-1,3-diazinane-4-carboxylic acid
- SMILES
- OC(=O)[C@@H]1CC(=O)NC(=O)N1
References
- Synthesis Reference
Hiroshi Sugano, Ryuichi Ishida, Michio Yamamura, "Dihydroorotic acid derivative and processes for preparing the same." U.S. Patent US4665056, issued April, 1981.
US4665056- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0003349
- KEGG Compound
- C00337
- PubChem Compound
- 439216
- PubChem Substance
- 46508825
- ChemSpider
- 388355
- ChEBI
- 17025
- ZINC
- ZINC000003869850
- Therapeutic Targets Database
- DNC000559
- PDBe Ligand
- DOR
- PDB Entries
- 1xge / 2e68 / 2z24 / 2z25 / 2z26 / 2z27 / 2z28 / 2z29 / 2z2a / 3kvj … show 24 more
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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 12.7 mg/mL ALOGPS logP -1.7 ALOGPS logP -1.5 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 3.28 Chemaxon pKa (Strongest Basic) -8.2 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 1 Chemaxon Refractivity 31.58 m3·mol-1 Chemaxon Polarizability 12.96 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 - 0.817 Blood Brain Barrier + 0.6421 Caco-2 permeable - 0.7705 P-glycoprotein substrate Non-substrate 0.6016 P-glycoprotein inhibitor I Non-inhibitor 0.9661 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.956 CYP450 2C9 substrate Non-substrate 0.7349 CYP450 2D6 substrate Non-substrate 0.8267 CYP450 3A4 substrate Non-substrate 0.7218 CYP450 1A2 substrate Non-inhibitor 0.91 CYP450 2C9 inhibitor Non-inhibitor 0.9748 CYP450 2D6 inhibitor Non-inhibitor 0.9461 CYP450 2C19 inhibitor Non-inhibitor 0.9678 CYP450 3A4 inhibitor Non-inhibitor 0.9799 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 1.0 Ames test Non AMES toxic 0.8824 Carcinogenicity Non-carcinogens 0.9622 Biodegradation Ready biodegradable 0.907 Rat acute toxicity 1.8022 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9913 hERG inhibition (predictor II) Non-inhibitor 0.9846
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 132.530664 predictedDarkChem Lite v0.1.0 [M-H]- 132.604564 predictedDarkChem Lite v0.1.0 [M-H]- 132.471664 predictedDarkChem Lite v0.1.0 [M-H]- 125.917984 predictedDeepCCS 1.0 (2019) [M+H]+ 133.525264 predictedDarkChem Lite v0.1.0 [M+H]+ 133.427964 predictedDarkChem Lite v0.1.0 [M+H]+ 133.495764 predictedDarkChem Lite v0.1.0 [M+H]+ 128.50063 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.694064 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.512264 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.725364 predictedDarkChem Lite v0.1.0 [M+Na]+ 137.00005 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Not Available
- Gene Name
- pyrC
- Uniprot ID
- P05020
- Uniprot Name
- Dihydroorotase
- Molecular Weight
- 38827.045 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52