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Identification
NamePara-Toluene Sulfonate
Accession NumberDB03120  (EXPT03125)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 172.202
Monoisotopic: 172.019414812
Chemical FormulaC7H8O3S
InChI KeyJOXIMZWYDAKGHI-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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct Parentp-Methylbenzenesulfonates
Alternative Parents
Substituents
  • P-methylbenzenesulfonate
  • Tosyl compound
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Toluene
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonic acid
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9422
Blood Brain Barrier+0.9625
Caco-2 permeable-0.5791
P-glycoprotein substrateNon-substrate0.871
P-glycoprotein inhibitor INon-inhibitor0.9144
P-glycoprotein inhibitor IINon-inhibitor0.983
Renal organic cation transporterNon-inhibitor0.9106
CYP450 2C9 substrateNon-substrate0.705
CYP450 2D6 substrateNon-substrate0.7928
CYP450 3A4 substrateNon-substrate0.7284
CYP450 1A2 substrateNon-inhibitor0.8606
CYP450 2C9 substrateNon-inhibitor0.7908
CYP450 2D6 substrateNon-inhibitor0.9188
CYP450 2C19 substrateNon-inhibitor0.7178
CYP450 3A4 substrateNon-inhibitor0.989
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9384
Ames testNon AMES toxic0.9266
CarcinogenicityCarcinogens 0.885
BiodegradationNot ready biodegradable0.6794
Rat acute toxicity1.8735 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8632
hERG inhibition (predictor II)Non-inhibitor0.9316
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.3 mg/mLALOGPS
logP-0.88ALOGPS
logP1.67ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.72 m3·mol-1ChemAxon
Polarizability16.55 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Lysozyme C

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Lysozyme C P61626 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. 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. Pubmed
  3. 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. Pubmed

2. Pro-cathepsin H

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Pro-cathepsin H P09668 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. 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. Pubmed
  3. 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. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20