Identification
- Generic Name
- 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID
- DrugBank Accession Number
- DB07925
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID (DB07925)
- Weight
- Average: 278.262
Monoisotopic: 278.037780792 - Chemical Formula
- C10H15O5PS
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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 phenyl sulfoxides. These are organosulfur compounds containing a sulfoxide group substituted with a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenyl sulfoxides
- Direct Parent
- Phenyl sulfoxides
- Alternative Parents
- 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Organic phosphonic acids / Sulfoxides / Sulfinyl compounds / Organophosphorus compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphonic acid / Organophosphonic acid derivative / Organophosphorus compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FFIGWLBWBXCVHW-QGZVFWFLSA-N
- InChI
- InChI=1S/C10H15O5PS/c11-9-5-1-2-6-10(9)17(15)8-4-3-7-16(12,13)14/h1-2,5-6,11H,3-4,7-8H2,(H2,12,13,14)/t17-/m1/s1
- IUPAC Name
- {4-[(R)-2-hydroxybenzenesulfinyl]butyl}phosphonic acid
- SMILES
- OC1=CC=CC=C1[S@](=O)CCCCP(O)(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1cw2
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 15.4 mg/mL ALOGPS logP 0.74 ALOGPS logP 0.46 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 1.81 Chemaxon pKa (Strongest Basic) -6.9 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.83 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 67.22 m3·mol-1 Chemaxon Polarizability 26.42 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 - 0.6526 Blood Brain Barrier + 0.778 Caco-2 permeable - 0.6236 P-glycoprotein substrate Non-substrate 0.6416 P-glycoprotein inhibitor I Non-inhibitor 0.8379 P-glycoprotein inhibitor II Non-inhibitor 0.9828 Renal organic cation transporter Non-inhibitor 0.8573 CYP450 2C9 substrate Non-substrate 0.6881 CYP450 2D6 substrate Non-substrate 0.8088 CYP450 3A4 substrate Non-substrate 0.5675 CYP450 1A2 substrate Non-inhibitor 0.7438 CYP450 2C9 inhibitor Non-inhibitor 0.7288 CYP450 2D6 inhibitor Non-inhibitor 0.8799 CYP450 2C19 inhibitor Non-inhibitor 0.7146 CYP450 3A4 inhibitor Non-inhibitor 0.8817 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9056 Ames test Non AMES toxic 0.6604 Carcinogenicity Non-carcinogens 0.6654 Biodegradation Not ready biodegradable 0.7983 Rat acute toxicity 2.5359 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6349 hERG inhibition (predictor II) Non-inhibitor 0.7912
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Tryptophan synthase activity
- Specific Function
- The alpha subunit is responsible for the aldol cleavage of indoleglycerol phosphate to indole and glyceraldehyde 3-phosphate.
- 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]
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Tryptophan synthase activity
- Specific Function
- The beta subunit is responsible for the synthesis of L-tryptophan from indole and L-serine.
- 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 21:27 / Updated at June 12, 2020 16:52