Identification
- Generic Name
- 4-TERT-BUTYLBENZENESULFONIC ACID
- DrugBank Accession Number
- DB07440
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-TERT-BUTYLBENZENESULFONIC ACID (DB07440)
- Weight
- Average: 214.281
Monoisotopic: 214.066365004 - Chemical Formula
- C10H14O3S
- 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 UProthrombin 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonic acids and derivatives
- Direct Parent
- Benzenesulfonic acids and derivatives
- Alternative Parents
- Phenylpropanes / Benzenesulfonyl compounds / 1-sulfo,2-unsubstituted aromatic compounds / Sulfonyls / Organosulfonic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-sulfo,2-unsubstituted aromatic compound / Aromatic homomonocyclic compound / Arylsulfonic acid or derivatives / Benzenesulfonate / Benzenesulfonyl group / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives / Organosulfonic acid
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- YV1D0UF57S
- CAS number
- Not Available
- InChI Key
- LZQMCUIWYRQLOG-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)
- IUPAC Name
- 4-tert-butylbenzene-1-sulfonic acid
- SMILES
- CC(C)(C)C1=CC=C(C=C1)S(O)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 324690
- PubChem Substance
- 99443911
- ChemSpider
- 287509
- ZINC
- ZINC000001565641
- PDBe Ligand
- BBS
- PDB Entries
- 1eoj / 1eol
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 0.26 mg/mL ALOGPS logP 1 ALOGPS logP 2.7 Chemaxon logS -2.9 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 2 Chemaxon Refractivity 55.35 m3·mol-1 Chemaxon Polarizability 22.21 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 + 0.9612 Blood Brain Barrier + 0.9616 Caco-2 permeable - 0.5785 P-glycoprotein substrate Non-substrate 0.8349 P-glycoprotein inhibitor I Non-inhibitor 0.8465 P-glycoprotein inhibitor II Non-inhibitor 0.9651 Renal organic cation transporter Non-inhibitor 0.9233 CYP450 2C9 substrate Non-substrate 0.7375 CYP450 2D6 substrate Non-substrate 0.7995 CYP450 3A4 substrate Non-substrate 0.6376 CYP450 1A2 substrate Non-inhibitor 0.8286 CYP450 2C9 inhibitor Non-inhibitor 0.7534 CYP450 2D6 inhibitor Non-inhibitor 0.9394 CYP450 2C19 inhibitor Non-inhibitor 0.5807 CYP450 3A4 inhibitor Non-inhibitor 0.8707 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8573 Ames test Non AMES toxic 0.8386 Carcinogenicity Carcinogens 0.9005 Biodegradation Not ready biodegradable 0.9403 Rat acute toxicity 2.0765 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9067 hERG inhibition (predictor II) Non-inhibitor 0.9013
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05nb-3900000000-be56d8f186ee0712ec31 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-3190000000-fed0d0b6b7d3490383b6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-7e7624273ac30f01165f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0aor-9600000000-bc2e519df1e0587ce078 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0190000000-a99810a4e52e384f3c85 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-dc9ca2fdf7ab2b0d3f34 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-08fu-6950000000-068cabcb6e409465cf41 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]- 154.7010542 predictedDarkChem Lite v0.1.0 [M-H]- 143.00455 predictedDeepCCS 1.0 (2019) [M+H]+ 145.77953 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.37918 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.
- 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]
Drug created at September 15, 2010 21:21 / Updated at June 12, 2020 16:52