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Identification
NamePara-Toluene Sulfonate
Accession NumberDB03120  (EXPT03125)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassToluenes
Direct parentToluenes
Alternative parentsSulfonyls; Organic Sulfites; Sulfonic Acids; Polyamines
Substituentssulfonyl; sulfonic acid derivative; organic sulfite; sulfonic acid; polyamine
Classification descriptionThis compound belongs to the toluenes. These are compounds containing a benzene ring which bears a methane group.
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
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 substrate Non-inhibitor 0.7908
CYP450 2D6 substrate Non-inhibitor 0.9188
CYP450 2C19 substrate Non-inhibitor 0.7178
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.30e+00 g/lALOGPS
logP-0.88ALOGPS
logP1.67ChemAxon
logS-1.9ALOGPS
pKa (strongest acidic)-2.1ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count1ChemAxon
polar surface area54.37ChemAxon
rotatable bond count1ChemAxon
refractivity41.72ChemAxon
polarizability16.55ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound6101
PubChem Substance46507671
ChEBI27849
ChEMBL
HETTSU
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