Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- p-Toluenesulfonic acid
- DrugBank Accession Number
- DB03120
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for p-Toluenesulfonic acid (DB03120)
- Weight
- Average: 172.202
Monoisotopic: 172.019414812 - Chemical Formula
- C7H8O3S
- Synonyms
- 4-toluenesulfonic acid
- p-methylbenzenesulfonic acid
- p-methylphenylsulfonic acid
- p-toluenesulfonic acid
- p-toluenesulphonic acid
- p-tolylsulfonic acid
- para-toluene sulfonate
- toluene-4-sulfonic acid
- Tosic acid
- Tosylic acid
- External IDs
- NSC-167068
- NSC-2167
Pharmacology
- Indication
Not Available
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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 ULysozyme C Not Available Humans UPro-cathepsin H 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
- 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 p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonic acids and derivatives
- Direct Parent
- p-Methylbenzenesulfonates
- Alternative Parents
- Tosyl compounds / 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 / Benzenesulfonyl group / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives / Organosulfonic acid / Organosulfonic acid or derivatives
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- arenesulfonic acid, toluenes (CHEBI:27849)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- QGV5ZG5741
- CAS number
- 104-15-4
- InChI Key
- JOXIMZWYDAKGHI-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
- IUPAC Name
- 4-methylbenzene-1-sulfonic acid
- SMILES
- CC1=CC=C(C=C1)S(O)(=O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0059933
- KEGG Compound
- C06677
- PubChem Compound
- 6101
- PubChem Substance
- 46507671
- ChemSpider
- 5876
- BindingDB
- 50294029
- ChEBI
- 27849
- ChEMBL
- CHEMBL541253
- ZINC
- ZINC000006427042
- PDBe Ligand
- TSU
- Wikipedia
- P-Toluenesulfonic_acid
- PDB Entries
- 1b0d / 1est / 1wuw / 2cha / 3fxu / 3n6u / 7cc7
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 2.3 mg/mL ALOGPS logP -0.88 ALOGPS logP 1.67 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) -2.1 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 41.72 m3·mol-1 Chemaxon Polarizability 16.55 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9422 Blood Brain Barrier + 0.9625 Caco-2 permeable - 0.5791 P-glycoprotein substrate Non-substrate 0.871 P-glycoprotein inhibitor I Non-inhibitor 0.9144 P-glycoprotein inhibitor II Non-inhibitor 0.983 Renal organic cation transporter Non-inhibitor 0.9106 CYP450 2C9 substrate Non-substrate 0.705 CYP450 2D6 substrate Non-substrate 0.7928 CYP450 3A4 substrate Non-substrate 0.7284 CYP450 1A2 substrate Non-inhibitor 0.8606 CYP450 2C9 inhibitor Non-inhibitor 0.7908 CYP450 2D6 inhibitor Non-inhibitor 0.9188 CYP450 2C19 inhibitor Non-inhibitor 0.7178 CYP450 3A4 inhibitor Non-inhibitor 0.989 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9384 Ames test Non AMES toxic 0.9266 Carcinogenicity Carcinogens 0.885 Biodegradation Not ready biodegradable 0.6794 Rat acute toxicity 1.8735 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8632 hERG inhibition (predictor II) Non-inhibitor 0.9316
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 137.2763178 predictedDarkChem Lite v0.1.0 [M-H]- 137.5286178 predictedDarkChem Lite v0.1.0 [M-H]- 137.2661178 predictedDarkChem Lite v0.1.0 [M-H]- 129.17128 predictedDeepCCS 1.0 (2019) [M+H]+ 132.99934 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.22096 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Lysozymes have primarily a bacteriolytic function; those in tissues and body fluids are associated with the monocyte-macrophage system and enhance the activity of immunoagents
- Specific Function
- Identical protein binding
- Gene Name
- LYZ
- Uniprot ID
- P61626
- Uniprot Name
- Lysozyme C
- Molecular Weight
- 16536.885 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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
- Important for the overall degradation of proteins in lysosomes
- Specific Function
- Aminopeptidase activity
- Gene Name
- CTSH
- Uniprot ID
- P09668
- Uniprot Name
- Pro-cathepsin H
- Molecular Weight
- 37393.43 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52