Identification
- Generic Name
- Thymine
- DrugBank Accession Number
- DB03462
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Thymine (DB03462)
- Weight
- Average: 126.1133
Monoisotopic: 126.042927446 - Chemical Formula
- C5H6N2O2
- Synonyms
- Thymine
- External IDs
- NSC-14705
- NSC-168663
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 UDeoxyribodipyrimidine photo-lyase Not Available Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) UThymidine phosphorylase 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
- 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 / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyrimidine / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrimidone, pyrimidine nucleobase (CHEBI:17821) / pyrimidines (C00178) / a pyrimidine-related compound, a pyrimidine base (THYMINE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- QR26YLT7LT
- CAS number
- 65-71-4
- InChI Key
- RWQNBRDOKXIBIV-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
- IUPAC Name
- 5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- CC1=CNC(=O)NC1=O
References
- Synthesis Reference
Charles W. Murtiashaw, "Process for the production of O.sup. 2,2'-anhydro-1-(.beta.-D-arabinofuranosyl)thymine." U.S. Patent US5008384, issued February, 1988.
US5008384- General References
- Not Available
- External Links
- PDB Entries
- 1iqu / 1tpt / 2hn9 / 2hrd / 2j0f / 2o5c / 2o5e / 3fs8 / 3ro7 / 4hn1 … show 11 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
Property Value Source melting point (°C) 316 °C PhysProp water solubility 3820 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP -0.62 HANSCH,C ET AL. (1995) logS -1.52 ADME Research, USCD - Predicted Properties
Property Value Source Water Solubility 10.8 mg/mL ALOGPS logP -0.99 ALOGPS logP -0.46 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 9.06 Chemaxon pKa (Strongest Basic) -5 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 30.33 m3·mol-1 Chemaxon Polarizability 11.42 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 + 0.9742 Blood Brain Barrier + 0.979 Caco-2 permeable - 0.7937 P-glycoprotein substrate Non-substrate 0.7184 P-glycoprotein inhibitor I Non-inhibitor 0.9303 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9152 CYP450 2C9 substrate Non-substrate 0.664 CYP450 2D6 substrate Non-substrate 0.8776 CYP450 3A4 substrate Non-substrate 0.7647 CYP450 1A2 substrate Non-inhibitor 0.6534 CYP450 2C9 inhibitor Non-inhibitor 0.9773 CYP450 2D6 inhibitor Non-inhibitor 0.9786 CYP450 2C19 inhibitor Non-inhibitor 0.9824 CYP450 3A4 inhibitor Non-inhibitor 0.9653 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9922 Ames test Non AMES toxic 0.923 Carcinogenicity Non-carcinogens 0.9439 Biodegradation Ready biodegradable 0.6592 Rat acute toxicity 1.5310 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9562 hERG inhibition (predictor II) Non-inhibitor 0.9478
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 121.9402048 predictedDarkChem Lite v0.1.0 [M-H]- 122.0108048 predictedDarkChem Lite v0.1.0 [M-H]- 122.0209048 predictedDarkChem Lite v0.1.0 [M-H]- 121.9012048 predictedDarkChem Lite v0.1.0 [M-H]- 118.67706 predictedDeepCCS 1.0 (2019) [M+H]+ 122.5760048 predictedDarkChem Lite v0.1.0 [M+H]+ 122.8936048 predictedDarkChem Lite v0.1.0 [M+H]+ 122.7356048 predictedDarkChem Lite v0.1.0 [M+H]+ 122.8174048 predictedDarkChem Lite v0.1.0 [M+H]+ 121.76941 predictedDeepCCS 1.0 (2019) [M+Na]+ 122.3158048 predictedDarkChem Lite v0.1.0 [M+Na]+ 122.3236048 predictedDarkChem Lite v0.1.0 [M+Na]+ 122.5751048 predictedDarkChem Lite v0.1.0 [M+Na]+ 122.4550048 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.32648 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
- Pharmacological action
- Unknown
- General Function
- Nucleotide binding
- Specific Function
- Involved in repair of UV radiation-induced DNA damage. Catalyzes the light-dependent monomerization (300-600 nm) of cyclobutyl pyrimidine dimers (in cis-syn configuration), which are formed between...
- Gene Name
- phr
- Uniprot ID
- P61497
- Uniprot Name
- Deoxyribodipyrimidine photo-lyase
- Molecular Weight
- 47900.455 Da
References
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Thymidine phosphorylase activity
- Specific Function
- The enzymes which catalyze the reversible phosphorolysis of pyrimidine nucleosides are involved in the degradation of these compounds and in their utilization as carbon and energy sources, or in th...
- Gene Name
- deoA
- Uniprot ID
- P07650
- Uniprot Name
- Thymidine phosphorylase
- Molecular Weight
- 47206.655 Da
References
Drug created at June 13, 2005 13:24 / Updated at February 21, 2021 18:51