Identification

Generic Name
4-TERT-BUTYLBENZENESULFONIC ACID
DrugBank Accession Number
DB07440
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 214.281
Monoisotopic: 214.066365004
Chemical Formula
C10H14O3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProthrombinNot AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonic acids and derivatives
Direct Parent
Benzenesulfonic acids and derivatives
Alternative Parents
Phenylpropanes / Benzenesulfonyl compounds / 1-sulfo,2-unsubstituted aromatic compounds / Sulfonyls / Organosulfonic acids / Organic oxides / Hydrocarbon derivatives
Substituents
1-sulfo,2-unsubstituted aromatic compound / Aromatic homomonocyclic compound / Arylsulfonic acid or derivatives / Benzenesulfonate / Benzenesulfonyl group / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives / Organosulfonic acid
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
YV1D0UF57S
CAS number
Not Available
InChI Key
LZQMCUIWYRQLOG-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)
IUPAC Name
4-tert-butylbenzene-1-sulfonic acid
SMILES
CC(C)(C)C1=CC=C(C=C1)S(O)(=O)=O

References

General References
Not Available
PubChem Compound
324690
PubChem Substance
99443911
ChemSpider
287509
ZINC
ZINC000001565641
PDBe Ligand
BBS
PDB Entries
1eoj / 1eol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.26 mg/mLALOGPS
logP1ALOGPS
logP2.7ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.35 m3·mol-1ChemAxon
Polarizability22.21 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9612
Blood Brain Barrier+0.9616
Caco-2 permeable-0.5785
P-glycoprotein substrateNon-substrate0.8349
P-glycoprotein inhibitor INon-inhibitor0.8465
P-glycoprotein inhibitor IINon-inhibitor0.9651
Renal organic cation transporterNon-inhibitor0.9233
CYP450 2C9 substrateNon-substrate0.7375
CYP450 2D6 substrateNon-substrate0.7995
CYP450 3A4 substrateNon-substrate0.6376
CYP450 1A2 substrateNon-inhibitor0.8286
CYP450 2C9 inhibitorNon-inhibitor0.7534
CYP450 2D6 inhibitorNon-inhibitor0.9394
CYP450 2C19 inhibitorNon-inhibitor0.5807
CYP450 3A4 inhibitorNon-inhibitor0.8707
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8573
Ames testNon AMES toxic0.8386
CarcinogenicityCarcinogens 0.9005
BiodegradationNot ready biodegradable0.9403
Rat acute toxicity2.0765 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9067
hERG inhibition (predictor II)Non-inhibitor0.9013
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
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

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 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. [Article]

Drug created at September 15, 2010 21:21 / Updated at June 12, 2020 16:52