Identification

Generic Name
2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
DrugBank Accession Number
DB08216
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 298.3364
Monoisotopic: 298.131742452
Chemical Formula
C17H18N2O3
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
UStreptavidinNot AvailableStreptomyces avidinii
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 azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azobenzenes
Sub Class
Not Available
Direct Parent
Azobenzenes
Alternative Parents
Phenylpropanes / Benzoic acids / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Azo compounds / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organooxygen compounds
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Substituents
1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Azo compound / Azobenzene / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid / Carboxylic acid derivative
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
RLAQYNIYEMUFPA-VHEBQXMUSA-N
InChI
InChI=1S/C17H18N2O3/c1-17(2,3)13-10-11(8-9-15(13)20)18-19-14-7-5-4-6-12(14)16(21)22/h4-10,20H,1-3H3,(H,21,22)/b19-18+
IUPAC Name
2-[(1E)-2-(3-tert-butyl-4-hydroxyphenyl)diazen-1-yl]benzoic acid
SMILES
CC(C)(C)C1=CC(=CC=C1O)\N=N\C1=CC=CC=C1C(O)=O

References

General References
Not Available
PubChem Compound
6323420
PubChem Substance
99444687
ChemSpider
22377715
ZINC
ZINC000038187964
PDBe Ligand
MTB
PDB Entries
1srf

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 Solubility0.00827 mg/mLALOGPS
logP5.12ALOGPS
logP5.28Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)3.36Chemaxon
pKa (Strongest Basic)0.29Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area82.25 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity88.28 m3·mol-1Chemaxon
Polarizability32.07 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9855
Blood Brain Barrier-0.6568
Caco-2 permeable+0.5866
P-glycoprotein substrateNon-substrate0.6449
P-glycoprotein inhibitor INon-inhibitor0.5971
P-glycoprotein inhibitor IINon-inhibitor0.9041
Renal organic cation transporterNon-inhibitor0.8926
CYP450 2C9 substrateNon-substrate0.7189
CYP450 2D6 substrateNon-substrate0.8018
CYP450 3A4 substrateSubstrate0.5396
CYP450 1A2 substrateInhibitor0.5174
CYP450 2C9 inhibitorInhibitor0.6784
CYP450 2D6 inhibitorNon-inhibitor0.8716
CYP450 2C19 inhibitorInhibitor0.5234
CYP450 3A4 inhibitorNon-inhibitor0.5924
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5405
Ames testNon AMES toxic0.8103
CarcinogenicityCarcinogens 0.615
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4462 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9825
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
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
Streptomyces avidinii
Pharmacological action
Unknown
General Function
Not Available
Specific Function
The biological function of streptavidin is not known. Forms a strong non-covalent specific complex with biotin (one molecule of biotin per subunit of streptavidin).
Gene Name
Not Available
Uniprot ID
P22629
Uniprot Name
Streptavidin
Molecular Weight
18833.61 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 21:29 / Updated at June 12, 2020 16:52