Identification
- Generic Name
- (E)-2-Fluoro-P-Hydroxycinnamate
- DrugBank Accession Number
- DB02384
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (E)-2-Fluoro-P-Hydroxycinnamate (DB02384)
- Weight
- Average: 181.1405
Monoisotopic: 181.030097263 - Chemical Formula
- C9H6FO3
- 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 UTautomerase PptA 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SBIZDOWXYPNTOJ-VMPITWQZSA-M
- InChI
- InChI=1S/C9H7FO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,(H,12,13)/p-1/b8-5+
- IUPAC Name
- 4-[(1E)-2-carboxy-2-fluoroeth-1-en-1-yl]benzen-1-olate
- SMILES
- [H]\C(=C(/F)C(O)=O)C1=CC=C([O-])C=C1
References
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 0.415 mg/mL ALOGPS logP 2.06 ALOGPS logP 1.76 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 2.28 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 60.36 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 55.79 m3·mol-1 Chemaxon Polarizability 15.94 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 + 0.9784 Blood Brain Barrier + 0.7909 Caco-2 permeable + 0.8027 P-glycoprotein substrate Non-substrate 0.7798 P-glycoprotein inhibitor I Non-inhibitor 0.9657 P-glycoprotein inhibitor II Non-inhibitor 0.9934 Renal organic cation transporter Non-inhibitor 0.914 CYP450 2C9 substrate Non-substrate 0.8056 CYP450 2D6 substrate Non-substrate 0.918 CYP450 3A4 substrate Non-substrate 0.7025 CYP450 1A2 substrate Non-inhibitor 0.8179 CYP450 2C9 inhibitor Non-inhibitor 0.9244 CYP450 2D6 inhibitor Non-inhibitor 0.9248 CYP450 2C19 inhibitor Non-inhibitor 0.8286 CYP450 3A4 inhibitor Non-inhibitor 0.7828 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9377 Ames test AMES toxic 0.5074 Carcinogenicity Non-carcinogens 0.7864 Biodegradation Ready biodegradable 0.5398 Rat acute toxicity 2.4178 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9572 hERG inhibition (predictor II) Non-inhibitor 0.9667
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 142.58679 predictedDeepCCS 1.0 (2019) [M+H]+ 144.95522 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.03795 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Intramolecular oxidoreductase activity, interconverting keto- and enol-groups
- Specific Function
- Can use enol isomers of phenylpyruvate, 2-hydroxy-2,4-pentadienoate and (p-hydroxyphenyl)pyruvate as substrates.
- Gene Name
- pptA
- Uniprot ID
- P31992
- Uniprot Name
- Tautomerase PptA
- Molecular Weight
- 8672.84 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15