Identification
- Generic Name
- 2-Naphthalenesulfonic acid
- DrugBank Accession Number
- DB08254
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-Naphthalenesulfonic acid (DB08254)
- Weight
- Average: 208.234
Monoisotopic: 208.019414812 - Chemical Formula
- C10H8O3S
- Synonyms
- beta-Naphthalenesulfonic acid
- beta-Naphthylsulfonic acid
- Naphthalene-2-sulfonic acid
- β-naphthalenesulfonic acid
- β-naphthylsulfonic acid
- External IDs
- BRN 1955756
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 UProthrombin Not Available Humans UTrypsin-1 Not Available Humans - 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthalene sulfonic acids and derivatives
- Direct Parent
- 2-naphthalene sulfonates
- Alternative Parents
- 2-naphthalene sulfonic acids and derivatives / 1-sulfo,2-unsubstituted aromatic compounds / Sulfonyls / Organosulfonic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-sulfo,2-unsubstituted aromatic compound / 2-naphthalene sulfonate / 2-naphthalene sulfonic acid or derivatives / Aromatic homopolycyclic compound / Arylsulfonic acid or derivatives / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives / Organosulfonic acid
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- naphthalenesulfonic acid (CHEBI:44229)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- O9S4K2S25E
- CAS number
- 120-18-3
- InChI Key
- KVBGVZZKJNLNJU-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
- IUPAC Name
- naphthalene-2-sulfonic acid
- SMILES
- OS(=O)(=O)C1=CC2=CC=CC=C2C=C1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C16202
- PubChem Compound
- 8420
- PubChem Substance
- 99444725
- ChemSpider
- 8113
- ChEBI
- 44229
- ChEMBL
- CHEMBL1234624
- ZINC
- ZINC000001554037
- PDBe Ligand
- NAS
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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 0.328 mg/mL ALOGPS logP -0.38 ALOGPS logP 2.14 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) -1.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 53.13 m3·mol-1 Chemaxon Polarizability 20.29 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 + 0.9641 Blood Brain Barrier + 0.9483 Caco-2 permeable - 0.6023 P-glycoprotein substrate Non-substrate 0.8474 P-glycoprotein inhibitor I Non-inhibitor 0.8576 P-glycoprotein inhibitor II Non-inhibitor 0.9399 Renal organic cation transporter Non-inhibitor 0.8787 CYP450 2C9 substrate Non-substrate 0.7425 CYP450 2D6 substrate Non-substrate 0.7795 CYP450 3A4 substrate Non-substrate 0.6926 CYP450 1A2 substrate Non-inhibitor 0.8261 CYP450 2C9 inhibitor Non-inhibitor 0.6521 CYP450 2D6 inhibitor Non-inhibitor 0.9319 CYP450 2C19 inhibitor Non-inhibitor 0.6179 CYP450 3A4 inhibitor Non-inhibitor 0.9693 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8741 Ames test Non AMES toxic 0.5397 Carcinogenicity Carcinogens 0.836 Biodegradation Not ready biodegradable 0.9008 Rat acute toxicity 1.6397 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8682 hERG inhibition (predictor II) Non-inhibitor 0.8609
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 145.0428388 predictedDarkChem Lite v0.1.0 [M-H]- 142.87685 predictedDeepCCS 1.0 (2019) [M+H]+ 145.27242 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.18494 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thrombospondin receptor activity
- Specific Function
- Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
- Gene Name
- F2
- Uniprot ID
- P00734
- Uniprot Name
- Prothrombin
- Molecular Weight
- 70036.295 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
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
- Gene Name
- PRSS1
- Uniprot ID
- P07477
- Uniprot Name
- Trypsin-1
- Molecular Weight
- 26557.88 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 21:30 / Updated at June 12, 2020 16:52