Para-Toluene Sulfonate

Identification

Name
Para-Toluene Sulfonate
Accession Number
DB03120  (EXPT03125)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-167068 / NSC-2167
Categories
UNII
QGV5ZG5741
CAS number
Not Available
Weight
Average: 172.202
Monoisotopic: 172.019414812
Chemical Formula
C7H8O3S
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULysozyme CNot AvailableHuman
UPro-cathepsin HNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB59933
KEGG Compound
C06677
PubChem Compound
6101
PubChem Substance
46507671
ChemSpider
5876
BindingDB
50294029
ChEBI
27849
ChEMBL
CHEMBL541253
HET
TSU
PDB Entries
1b0d / 1est / 1wuw / 2cha / 3fxu / 3n6u

Clinical Trials

Clinical Trials
Not Available

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
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
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-004m-7970000000-1d52a5deeb555385dd84
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
P-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 Framework
Aromatic homomonocyclic compounds
External Descriptors
arenesulfonic 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
Uniprot Name
Lysozyme C
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
Uniprot Name
Pro-cathepsin H
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 November 09, 2017 03:23