Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 5-Fluorolevulinic Acid
- DrugBank Accession Number
- DB02828
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-Fluorolevulinic Acid (DB02828)
- Weight
- Average: 134.1057
Monoisotopic: 134.037922295 - Chemical Formula
- C5H7FO3
- 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
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Not Available
- Mechanism of action
Target Actions Organism ADelta-aminolevulinic acid dehydratase inhibitorHumans UDelta-aminolevulinic acid dehydratase Not Available Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Keto acids and derivatives
- Sub Class
- Gamma-keto acids and derivatives
- Direct Parent
- Gamma-keto acids and derivatives
- Alternative Parents
- Short-chain keto acids and derivatives / Halogenated fatty acids / Alpha-haloketones / Monocarboxylic acids and derivatives / Carboxylic acids / Organofluorides / Organic oxides / Hydrocarbon derivatives / Alkyl fluorides
- Substituents
- Aliphatic acyclic compound / Alkyl fluoride / Alkyl halide / Alpha-haloketone / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acyl / Gamma-keto acid / Halogenated fatty acid
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- U7AG97N7XY
- CAS number
- 76385-49-4
- InChI Key
- MBVLGMJBSFUHKW-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H7FO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)
- IUPAC Name
- 5-fluoro-4-oxopentanoic acid
- SMILES
- OC(=O)CCC(=O)CF
References
- General References
- Not Available
- External Links
- PDB Entries
- 1gzg
Clinical Trials
- Clinical Trials
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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 36.9 mg/mL ALOGPS logP -0.31 ALOGPS logP 0.005 Chemaxon logS -0.56 ALOGPS pKa (Strongest Acidic) 4.08 Chemaxon pKa (Strongest Basic) -8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 27.1 m3·mol-1 Chemaxon Polarizability 11.38 Å3 Chemaxon Number of Rings 0 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 + 0.9892 Blood Brain Barrier + 0.9416 Caco-2 permeable + 0.5145 P-glycoprotein substrate Non-substrate 0.7869 P-glycoprotein inhibitor I Non-inhibitor 0.9221 P-glycoprotein inhibitor II Non-inhibitor 0.9567 Renal organic cation transporter Non-inhibitor 0.9231 CYP450 2C9 substrate Non-substrate 0.8538 CYP450 2D6 substrate Non-substrate 0.8887 CYP450 3A4 substrate Non-substrate 0.7369 CYP450 1A2 substrate Non-inhibitor 0.8581 CYP450 2C9 inhibitor Non-inhibitor 0.937 CYP450 2D6 inhibitor Non-inhibitor 0.9483 CYP450 2C19 inhibitor Non-inhibitor 0.9453 CYP450 3A4 inhibitor Non-inhibitor 0.913 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9921 Ames test Non AMES toxic 0.5209 Carcinogenicity Non-carcinogens 0.6847 Biodegradation Ready biodegradable 0.7526 Rat acute toxicity 2.9897 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9501 hERG inhibition (predictor II) Non-inhibitor 0.9336
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-054o-9100000000-3a3db6a559c0eaa4d1b8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-7900000000-0756caaf77deba59e5ed Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-02t9-9600000000-be8abfdff121ca0a40ec Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9000000000-85081ca297d122a81532 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-07ij-9000000000-ae8552bf6f373c6cbc6a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ab9-9000000000-8e8c3c166e5c7b56acb6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0005-9000000000-52b61329be480c461879 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]- 123.294464 predictedDeepCCS 1.0 (2019) [M+H]+ 126.54042 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.34633 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes an early step in the biosynthesis of tetrapyrroles. Binds two molecules of 5-aminolevulinate per subunit, each at a distinct site, and catalyzes their condensation to form porphobilinogen
- Specific Function
- catalytic activity
- Gene Name
- ALAD
- Uniprot ID
- P13716
- Uniprot Name
- Delta-aminolevulinic acid dehydratase
- Molecular Weight
- 36294.485 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
- Pharmacological action
- Unknown
- General Function
- Catalyzes an early step in the biosynthesis of tetrapyrroles. Binds two molecules of 5-aminolevulinate per subunit, each at a distinct site, and catalyzes their condensation to form porphobilinogen (By similarity).
- Specific Function
- porphobilinogen synthase activity
- Gene Name
- hemB
- Uniprot ID
- Q59643
- Uniprot Name
- Delta-aminolevulinic acid dehydratase
- Molecular Weight
- 37036.6 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22