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Identification
Name4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME
Accession NumberDB08333
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 247.2897
Monoisotopic: 247.120843415
Chemical FormulaC14H17NO3
InChI KeyYWZBYSBZDQWXGQ-XNTDXEJSSA-N
InChI
InChI=1S/C14H17NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h6-10,12,16H,1-5H2/b15-10+
IUPAC Name
(E)-[(4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate
SMILES
OC1=CC=C(\C=N\OC(=O)C2CCCCC2)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 + 0.9953
Blood Brain Barrier + 0.8632
Caco-2 permeable + 0.5645
P-glycoprotein substrate Non-substrate 0.6791
P-glycoprotein inhibitor I Non-inhibitor 0.8022
P-glycoprotein inhibitor II Non-inhibitor 0.7515
Renal organic cation transporter Non-inhibitor 0.7044
CYP450 2C9 substrate Non-substrate 0.7461
CYP450 2D6 substrate Non-substrate 0.8469
CYP450 3A4 substrate Non-substrate 0.6083
CYP450 1A2 substrate Non-inhibitor 0.5577
CYP450 2C9 substrate Non-inhibitor 0.8215
CYP450 2D6 substrate Non-inhibitor 0.9067
CYP450 2C19 substrate Non-inhibitor 0.5462
CYP450 3A4 substrate Non-inhibitor 0.8829
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7676
Ames test Non AMES toxic 0.5954
Carcinogenicity Non-carcinogens 0.7651
Biodegradation Not ready biodegradable 0.5298
Rat acute toxicity 2.2241 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7968
hERG inhibition (predictor II) Non-inhibitor 0.8427
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.75e-02 g/lALOGPS
logP3.83ALOGPS
logP3.65ChemAxon
logS-3.7ALOGPS
pKa (strongest acidic)9ChemAxon
pKa (strongest basic)2.26ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count1ChemAxon
polar surface area58.89ChemAxon
rotatable bond count4ChemAxon
refractivity68.8ChemAxon
polarizability26.74ChemAxon
number of rings2ChemAxon
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 Compound16122594
PubChem Substance99444804
ChemSpider21378183
HETOX3
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
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Drug created on September 15, 2010 15:30 / Updated on September 16, 2013 18:09