4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID
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Identification
- Generic Name
- 4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID
- DrugBank Accession Number
- DB07894
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 278.237
Monoisotopic: 278.017794279 - Chemical Formula
- C10H12FO4PS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTryptophan synthase alpha chain Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) UTryptophan synthase beta chain Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) - 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 aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
- Kingdom
- Organic compounds
- Super Class
- Organosulfur compounds
- Class
- Thioethers
- Sub Class
- Aryl thioethers
- Direct Parent
- Aryl thioethers
- Alternative Parents
- Thiophenol ethers / P-fluorophenols / Fluorobenzenes / Alkylarylthioethers / 1-hydroxy-2-unsubstituted benzenoids / Aryl fluorides / Organic phosphonic acids / Sulfenyl compounds / Organopnictogen compounds / Organophosphorus compounds show 4 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 4-fluorophenol / 4-halophenol / Alkylarylthioether / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Aryl thioether / Benzenoid / Fluorobenzene show 15 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UXOYJQMPYTYCMG-ORCRQEGFSA-N
- InChI
- InChI=1S/C10H12FO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h1,3-5,7,12H,2,6H2,(H2,13,14,15)/b5-1+
- IUPAC Name
- [(1E)-4-[(5-fluoro-2-hydroxyphenyl)sulfanyl]but-1-en-1-yl]phosphonic acid
- SMILES
- OC1=CC=C(F)C=C1SCC\C=C\P(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288544
- PubChem Substance
- 99444365
- ChemSpider
- 4883387
- ZINC
- ZINC000003870978
- PDBe Ligand
- HF1
- PDB Entries
- 1c9d
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 0.406 mg/mL ALOGPS logP 1.32 ALOGPS logP 1.63 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 3.62 Chemaxon pKa (Strongest Basic) -6.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 77.76 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 66.34 m3·mol-1 Chemaxon Polarizability 25.29 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.5349 Blood Brain Barrier + 0.8561 Caco-2 permeable - 0.5439 P-glycoprotein substrate Non-substrate 0.7166 P-glycoprotein inhibitor I Non-inhibitor 0.8706 P-glycoprotein inhibitor II Non-inhibitor 0.958 Renal organic cation transporter Non-inhibitor 0.8455 CYP450 2C9 substrate Non-substrate 0.6613 CYP450 2D6 substrate Non-substrate 0.8034 CYP450 3A4 substrate Non-substrate 0.5357 CYP450 1A2 substrate Non-inhibitor 0.5863 CYP450 2C9 inhibitor Non-inhibitor 0.6101 CYP450 2D6 inhibitor Non-inhibitor 0.8576 CYP450 2C19 inhibitor Non-inhibitor 0.5927 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5 Ames test Non AMES toxic 0.7348 Carcinogenicity Non-carcinogens 0.7451 Biodegradation Not ready biodegradable 0.996 Rat acute toxicity 3.1041 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8013 hERG inhibition (predictor II) Non-inhibitor 0.8079
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-1920000000-f5ca82219125841546d2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0171-3920000000-cff0e37b6403ff031b52 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-0960000000-0d9c1334f4de3b338e0b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000x-9700000000-a63ef0d8cfd4449aa93d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-3900000000-c1d7f456cd006b492542 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-ce8133630104baf4f6ef Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9300000000-30ffd64297f030fcfc2d 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]- 150.47324 predictedDeepCCS 1.0 (2019) [M+H]+ 152.83124 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.9244 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTryptophan synthase alpha chain
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- The alpha subunit is responsible for the aldol cleavage of indoleglycerol phosphate to indole and glyceraldehyde 3-phosphate.
- Specific Function
- tryptophan synthase activity
- Gene Name
- trpA
- Uniprot ID
- P00929
- Uniprot Name
- Tryptophan synthase alpha chain
- Molecular Weight
- 28670.485 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
2. DetailsTryptophan synthase beta chain
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- The beta subunit is responsible for the synthesis of L-tryptophan from indole and L-serine.
- Specific Function
- identical protein binding
- Gene Name
- trpB
- Uniprot ID
- P0A2K1
- Uniprot Name
- Tryptophan synthase beta chain
- Molecular Weight
- 42867.63 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52