Indoxyl sulfate
Star1
Identification
- Generic Name
- Indoxyl sulfate
- DrugBank Accession Number
- DB07992
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 213.21
Monoisotopic: 213.009578407 - Chemical Formula
- C8H7NO4S
- Synonyms
- 3-indolyl hydrogen sulfate
- 3-indolyl sulfate
- 3-Indoxyl sulfate
- 3-Indoxylsulfuric acid
- Indican
- Indol-3-yl hydrogen sulfate
- Indol-3-yl sulfate
- Indoxyl sulfic acid
- Indoxyl sulphate
- Indoxyl-3-sulphate
- Indoxylsulfuric acid
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
- Not Available
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic sulfuric acids and derivatives
- Sub Class
- Arylsulfates
- Direct Parent
- Arylsulfates
- Alternative Parents
- Indoles / Sulfuric acid monoesters / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- Aromatic heteropolycyclic compound / Arylsulfate / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Indole / Indole or derivatives / Organic nitrogen compound / Organic oxide show 10 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- indoles, aryl sulfate (CHEBI:43355)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- KT0QA88913
- CAS number
- 487-94-5
- InChI Key
- BXFFHSIDQOFMLE-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
- IUPAC Name
- (1H-indol-3-yl)oxidanesulfonic acid
- SMILES
- OS(=O)(=O)OC1=CNC2=CC=CC=C12
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000682
- PubChem Compound
- 10258
- PubChem Substance
- 99444463
- ChemSpider
- 9840
- BindingDB
- 50420185
- 2463933
- ChEBI
- 43355
- ChEMBL
- CHEMBL1233636
- ZINC
- ZINC000001997119
- PDBe Ligand
- IOS
- Wikipedia
- Indoxyl_sulfate
- PDB Entries
- 2bxh / 5nlm
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 0.787 mg/mL ALOGPS logP -0.48 ALOGPS logP 1.29 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) -1.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 79.39 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 49.12 m3·mol-1 Chemaxon Polarizability 19.37 Å3 Chemaxon Number of Rings 2 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 + 0.9915 Blood Brain Barrier + 0.8727 Caco-2 permeable - 0.6453 P-glycoprotein substrate Non-substrate 0.8314 P-glycoprotein inhibitor I Non-inhibitor 0.9299 P-glycoprotein inhibitor II Non-inhibitor 0.9696 Renal organic cation transporter Non-inhibitor 0.9082 CYP450 2C9 substrate Non-substrate 0.8309 CYP450 2D6 substrate Non-substrate 0.7948 CYP450 3A4 substrate Non-substrate 0.6291 CYP450 1A2 substrate Non-inhibitor 0.5274 CYP450 2C9 inhibitor Non-inhibitor 0.8406 CYP450 2D6 inhibitor Non-inhibitor 0.9136 CYP450 2C19 inhibitor Non-inhibitor 0.847 CYP450 3A4 inhibitor Non-inhibitor 0.9789 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9131 Ames test Non AMES toxic 0.5874 Carcinogenicity Carcinogens 0.6034 Biodegradation Not ready biodegradable 0.6866 Rat acute toxicity 2.2306 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.647 hERG inhibition (predictor II) Non-inhibitor 0.6759
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Carriers
1. DetailsSerum albumin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Toxic substance binding
- Specific Function
- Serum albumin, the main protein of plasma, has a good binding capacity for water, Ca(2+), Na(+), K(+), fatty acids, hormones, bilirubin and drugs. Its main function is the regulation of the colloid...
- Gene Name
- ALB
- Uniprot ID
- P02768
- Uniprot Name
- Serum albumin
- Molecular Weight
- 69365.94 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