You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME
Accession NumberDB08335
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 235.279
Monoisotopic: 235.120843415
Chemical FormulaC13H17NO3
InChI KeyIRHAIEVALGHVLW-NTEUORMPSA-N
InChI
InChI=1S/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,15H,8H2,1-3H3/b14-9+
IUPAC Name
(E)-[(4-hydroxyphenyl)methylidene]amino 3,3-dimethylbutanoate
SMILES
CC(C)(C)CC(=O)O\N=C\C1=CC=C(O)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenols and Derivatives
Direct parentPhenols and Derivatives
Alternative parentsAldimines; Oxime Ethers; Enols; Enolates; Carboxylic Acids and Derivatives; Polyamines
Substituentsaldimine; oxime ether; polyamine; enolate; carboxylic acid derivative; enol; imine; organonitrogen compound
Classification descriptionThis compound belongs to the phenols and derivatives. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9954
Blood Brain Barrier + 0.759
Caco-2 permeable + 0.5608
P-glycoprotein substrate Non-substrate 0.6094
P-glycoprotein inhibitor I Non-inhibitor 0.7355
P-glycoprotein inhibitor II Non-inhibitor 0.8591
Renal organic cation transporter Non-inhibitor 0.8924
CYP450 2C9 substrate Non-substrate 0.751
CYP450 2D6 substrate Non-substrate 0.833
CYP450 3A4 substrate Substrate 0.5535
CYP450 1A2 substrate Non-inhibitor 0.7604
CYP450 2C9 substrate Non-inhibitor 0.8231
CYP450 2D6 substrate Non-inhibitor 0.8604
CYP450 2C19 substrate Non-inhibitor 0.7769
CYP450 3A4 substrate Non-inhibitor 0.5812
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.905
Ames test Non AMES toxic 0.6552
Carcinogenicity Carcinogens 0.5267
Biodegradation Not ready biodegradable 0.9421
Rat acute toxicity 2.8014 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9665
hERG inhibition (predictor II) Non-inhibitor 0.947
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.06e-02 g/lALOGPS
logP3.12ALOGPS
logP3.27ChemAxon
logS-3.7ALOGPS
pKa (strongest acidic)9ChemAxon
pKa (strongest basic)2.32ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count1ChemAxon
polar surface area58.89ChemAxon
rotatable bond count5ChemAxon
refractivity65.85ChemAxon
polarizability25.78ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound44602427
PubChem Substance99444806
ChemSpider24682516
HETOX5
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Macrophage migration inhibitory factor

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Macrophage migration inhibitory factor P14174 Details

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

Comments
comments powered by Disqus
Drug created on September 15, 2010 15:30 / Updated on September 16, 2013 18:09