(4S)-5-Fluoro-4-hydroxy-3,4-dihydro-2(1H)-pyrimidinone
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Identification
- Generic Name
- (4S)-5-Fluoro-4-hydroxy-3,4-dihydro-2(1H)-pyrimidinone
- DrugBank Accession Number
- DB04135
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 132.0931
Monoisotopic: 132.033505619 - Chemical Formula
- C4H5FN2O2
- Synonyms
- (4S)-5-Fluoro-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCytosine deaminase 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
- 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 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
- Hydropyrimidines / Ureas / Fluorohydrins / Vinyl fluorides / Fluoroalkenes / Azacyclic compounds / Alkanolamines / Organopnictogen compounds / Organofluorides / Organic oxides show 2 more
- Substituents
- 1,2,3,4-tetrahydropyrimidine / Aliphatic heteromonocyclic compound / Alkanolamine / Azacycle / Carbonic acid derivative / Carbonyl group / Fluoroalkene / Fluorohydrin / Haloalkene / Halohydrin show 14 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound, hydroxypyrimidine, pyrimidone (CHEBI:42694)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PRVUBDAKZJCBTI-VKHMYHEASA-N
- InChI
- InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h1,3,8H,(H2,6,7,9)/t3-/m0/s1
- IUPAC Name
- (4S)-5-fluoro-4-hydroxy-1,2,3,4-tetrahydropyrimidin-2-one
- SMILES
- [H]N1C=C(F)[C@H](O)N([H])C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448302
- PubChem Substance
- 46506652
- ChemSpider
- 395142
- ZINC
- ZINC000005834564
- PDBe Ligand
- FPY
- PDB Entries
- 1ra0 / 1ra5 / 1rak
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 36.1 mg/mL ALOGPS logP -1.3 ALOGPS logP -1.4 Chemaxon logS -0.56 ALOGPS pKa (Strongest Acidic) 10 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 61.36 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 26.97 m3·mol-1 Chemaxon Polarizability 10.08 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 + 0.9538 Blood Brain Barrier + 0.9005 Caco-2 permeable - 0.6007 P-glycoprotein substrate Non-substrate 0.7169 P-glycoprotein inhibitor I Non-inhibitor 0.7824 P-glycoprotein inhibitor II Non-inhibitor 0.9948 Renal organic cation transporter Non-inhibitor 0.918 CYP450 2C9 substrate Non-substrate 0.7588 CYP450 2D6 substrate Non-substrate 0.8392 CYP450 3A4 substrate Non-substrate 0.7215 CYP450 1A2 substrate Non-inhibitor 0.7784 CYP450 2C9 inhibitor Non-inhibitor 0.9058 CYP450 2D6 inhibitor Non-inhibitor 0.9152 CYP450 2C19 inhibitor Non-inhibitor 0.8292 CYP450 3A4 inhibitor Non-inhibitor 0.9032 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9412 Ames test Non AMES toxic 0.7374 Carcinogenicity Non-carcinogens 0.8948 Biodegradation Not ready biodegradable 0.9868 Rat acute toxicity 2.3070 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9653 hERG inhibition (predictor II) Non-inhibitor 0.9666
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0bu9-9500000000-780bc6d63e72d4e6485e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-e5cc546054324d1518ad Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01qc-3900000000-0c34b579854fe2978064 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-02as-9500000000-d2673e85449dd2bc1115 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-941e1ed2756516e8d2df Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-84a3c450c82647b3e357 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-9000000000-ee2cb558f033469a0ccc 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]- 122.14604 predictedDeepCCS 1.0 (2019) [M+H]+ 124.45854 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.05586 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCytosine deaminase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalyzes the hydrolytic deamination of cytosine to uracil. Is involved in the pyrimidine salvage pathway, which allows the cell to utilize cytosine for pyrimidine nucleotide synthesis. Is also abl...
- Gene Name
- codA
- Uniprot ID
- P25524
- Uniprot Name
- Cytosine deaminase
- Molecular Weight
- 47590.66 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52