4-TERT-BUTYLBENZENESULFONIC ACID
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Identification
- Generic Name
- 4-TERT-BUTYLBENZENESULFONIC ACID
- DrugBank Accession Number
- DB07440
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 214.281
Monoisotopic: 214.066365004 - Chemical Formula
- C10H14O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AProthrombin inhibitorHumans - 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 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
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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 0.26 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
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1. DetailsProthrombin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General 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 homeostasis, inflammation and wound healing. Thrombin triggers the production of pro-inflammatory cytokines, such as MCP-1/CCL2 and IL8/CXCL8, in endothelial cells (PubMed:30568593, PubMed:9780208)
- Specific Function
- calcium ion binding
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:21 / Updated at August 26, 2024 19:22