Identification
NameBenzylsulfinic Acid
Accession NumberDB03297  (EXPT02622)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
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
CategoriesNot Available
UNII5BRP81V98H
CAS numberNot Available
WeightAverage: 172.202
Monoisotopic: 172.019414812
Chemical FormulaC7H8O3S
InChI KeyNIXKBAZVOQAHGC-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
IUPAC Name
phenylmethanesulfonic acid
SMILES
OS(=O)(=O)CC1=CC=CC=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
ChymaseProteinunknownNot AvailableHumanP23946 details
Subtilisin BPN'ProteinunknownNot AvailableBacillus amyloliquefaciensP00782 details
Sigma factor SigB regulation protein RsbQProteinunknownNot AvailableBacillus subtilis (strain 168)O07015 details
Superoxide dismutase [Mn], mitochondrialProteinunknownNot AvailableHumanP04179 details
Serine protease hepsinProteinunknownNot AvailableHumanP05981 details
Extracellular subtilisin-like serine proteinaseProteinunknownNot AvailableVibrio sp. PA-44Q8GB52 details
Carboxylesterase 2ProteinunknownNot AvailablePseudomonas fluorescensQ53547 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 Solubility4.35 mg/mLALOGPS
logP-0.97ALOGPS
logP0.92ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)-0.98ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.27 m3·mol-1ChemAxon
Polarizability15.99 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9801
Blood Brain Barrier+0.9636
Caco-2 permeable-0.5133
P-glycoprotein substrateNon-substrate0.8834
P-glycoprotein inhibitor INon-inhibitor0.9238
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.8904
CYP450 2C9 substrateNon-substrate0.7676
CYP450 2D6 substrateNon-substrate0.8344
CYP450 3A4 substrateNon-substrate0.7157
CYP450 1A2 substrateNon-inhibitor0.8262
CYP450 2C9 inhibitorNon-inhibitor0.8851
CYP450 2D6 inhibitorNon-inhibitor0.8646
CYP450 2C19 inhibitorNon-inhibitor0.8082
CYP450 3A4 inhibitorNon-inhibitor0.9834
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8722
Ames testNon AMES toxic0.7287
CarcinogenicityCarcinogens 0.7078
BiodegradationNot ready biodegradable0.5111
Rat acute toxicity2.0676 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7248
hERG inhibition (predictor II)Non-inhibitor0.9159
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
ClassificationNot classified

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Serine-type peptidase activity
Specific Function:
Major secreted protease of mast cells with suspected roles in vasoactive peptide generation, extracellular matrix degradation, and regulation of gland secretion.
Gene Name:
CMA1
Uniprot ID:
P23946
Uniprot Name:
Chymase
Molecular Weight:
27324.56 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 ]
Kind
Protein
Organism
Bacillus amyloliquefaciens
Pharmacological action
unknown
General Function:
Serine-type endopeptidase activity
Specific Function:
Subtilisin is an extracellular alkaline serine protease, it catalyzes the hydrolysis of proteins and peptide amides. Has a high substrate specificity to fibrin.
Gene Name:
apr
Uniprot ID:
P00782
Uniprot Name:
Subtilisin BPN'
Molecular Weight:
39180.935 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 ]
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
unknown
General Function:
Not Available
Specific Function:
Positive regulator required for energy stress activation of the sigma-B transcription factor. Could be required for RsbP phosphatase activity.
Gene Name:
rsbQ
Uniprot ID:
O07015
Uniprot Name:
Sigma factor SigB regulation protein RsbQ
Molecular Weight:
30019.91 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Superoxide dismutase activity
Specific Function:
Destroys superoxide anion radicals which are normally produced within the cells and which are toxic to biological systems.
Gene Name:
SOD2
Uniprot ID:
P04179
Uniprot Name:
Superoxide dismutase [Mn], mitochondrial
Molecular Weight:
24721.955 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:
Serine-type peptidase activity
Specific Function:
Plays an essential role in cell growth and maintenance of cell morphology. May mediate the activating cleavage of HGF and MST1/HGFL. Plays a role in the proteolytic processing of ACE2.
Gene Name:
HPN
Uniprot ID:
P05981
Uniprot Name:
Serine protease hepsin
Molecular Weight:
45011.01 Da
References
  1. 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
Vibrio sp. PA-44
Pharmacological action
unknown
General Function:
Serine-type endopeptidase activity
Specific Function:
Not Available
Gene Name:
Not Available
Uniprot ID:
Q8GB52
Uniprot Name:
Extracellular subtilisin-like serine proteinase
Molecular Weight:
55682.135 Da
Kind
Protein
Organism
Pseudomonas fluorescens
Pharmacological action
unknown
General Function:
Carboxylic ester hydrolase activity
Specific Function:
Hydrolyzes carboxylic ester bonds with relatively broad substrate specificity.
Gene Name:
estB
Uniprot ID:
Q53547
Uniprot Name:
Carboxylesterase 2
Molecular Weight:
23880.115 Da
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:46