Identification
NamePara-Toluene Sulfonate
Accession NumberDB03120  (EXPT03125)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs NSC-167068 / NSC-2167
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNIIQGV5ZG5741
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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Lysozyme CProteinunknownNot AvailableHumanP61626 details
Pro-cathepsin HProteinunknownNot AvailableHumanP09668 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 inhibitorNon-inhibitor0.7908
CYP450 2D6 inhibitorNon-inhibitor0.9188
CYP450 2C19 inhibitorNon-inhibitor0.7178
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct Parentp-Methylbenzenesulfonates
Alternative ParentsTosyl compounds / Benzenesulfonyl compounds / 1-sulfo,2-unsubstituted aromatic compounds / Sulfonyls / Organosulfonic acids / Organic oxides / Hydrocarbon derivatives
SubstituentsP-methylbenzenesulfonate / Tosyl compound / Benzenesulfonyl group / 1-sulfo,2-unsubstituted aromatic compound / Arylsulfonic acid or derivatives / Toluene / Sulfonyl / Organosulfonic acid / Organosulfonic acid or derivatives / Organic sulfonic acid or derivatives
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptorsarenesulfonic acid, toluenes (CHEBI:27849 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Lysozyme activity
Specific 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.
Gene Name:
LYZ
Uniprot ID:
P61626
Molecular Weight:
16536.885 Da
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:17139284 ]
  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:17016423 ]
  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:10592235 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Thyroid hormone binding
Specific Function:
Important for the overall degradation of proteins in lysosomes.
Gene Name:
CTSH
Uniprot ID:
P09668
Molecular Weight:
37393.43 Da
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:17139284 ]
  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:17016423 ]
  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:10592235 ]
Drug created on June 13, 2005 07:24 / Updated on June 24, 2017 13:20