2-Anhydro-3-Fluoro-Quinic Acid
Star0
Identification
- Generic Name
- 2-Anhydro-3-Fluoro-Quinic Acid
- DrugBank Accession Number
- DB02786
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 192.1418
Monoisotopic: 192.043401603 - Chemical Formula
- C7H9FO5
- 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 U3-dehydroquinate dehydratase Not Available Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) - 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 quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Alcohols and polyols
- Direct Parent
- Quinic acids and derivatives
- Alternative Parents
- Alpha hydroxy acids and derivatives / Tertiary alcohols / Secondary alcohols / Fluorohydrins / Vinyl fluorides / Polyols / Monocarboxylic acids and derivatives / Fluoroalkenes / Carboxylic acids / Organofluorides show 3 more
- Substituents
- Aliphatic homomonocyclic compound / Alpha-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fluoroalkene / Fluorohydrin / Haloalkene / Halohydrin / Hydrocarbon derivative show 11 more
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DGZQZSSRYAJDAX-XAHCXIQSSA-N
- InChI
- InChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1
- IUPAC Name
- (1R,4S,5R)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
- SMILES
- [H][C@@]1(O)C[C@@](O)(C=C(F)[C@@]1([H])O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1v1j
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 109.0 mg/mL ALOGPS logP -1.2 ALOGPS logP -1.8 Chemaxon logS -0.24 ALOGPS pKa (Strongest Acidic) 3.39 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 97.99 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 39.32 m3·mol-1 Chemaxon Polarizability 15.87 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 + 0.8744 Blood Brain Barrier + 0.8002 Caco-2 permeable - 0.5894 P-glycoprotein substrate Non-substrate 0.5496 P-glycoprotein inhibitor I Non-inhibitor 0.9146 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9524 CYP450 2C9 substrate Non-substrate 0.8975 CYP450 2D6 substrate Non-substrate 0.8868 CYP450 3A4 substrate Non-substrate 0.5962 CYP450 1A2 substrate Non-inhibitor 0.9428 CYP450 2C9 inhibitor Non-inhibitor 0.9161 CYP450 2D6 inhibitor Non-inhibitor 0.9308 CYP450 2C19 inhibitor Non-inhibitor 0.9373 CYP450 3A4 inhibitor Non-inhibitor 0.9008 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9805 Ames test Non AMES toxic 0.8595 Carcinogenicity Non-carcinogens 0.9087 Biodegradation Not ready biodegradable 0.9695 Rat acute toxicity 2.2043 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9924 hERG inhibition (predictor II) Non-inhibitor 0.9413
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0096-9500000000-9ce74eb7b9e6af63ab1e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-049024ed2802f3111187 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-1dbfd8a1925ba663284c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-2900000000-c58b1126563d3b704717 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0096-0900000000-ccc39bf915a4838e2805 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004j-9100000000-5fb8538d6feeea993d89 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-9700000000-af29b1ba8c286b183f99 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]- 139.97029 predictedDeepCCS 1.0 (2019) [M+H]+ 142.36623 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.27875 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. Details3-dehydroquinate dehydratase
- Kind
- Protein
- Organism
- Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
- Pharmacological action
- Unknown
- General Function
- 3-dehydroquinate dehydratase activity
- Specific Function
- Catalyzes a trans-dehydration via an enolate intermediate.
- Gene Name
- aroQ
- Uniprot ID
- P15474
- Uniprot Name
- 3-dehydroquinate dehydratase
- Molecular Weight
- 16681.69 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52