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Identification
Name3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME
Accession NumberDB08334
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 265.2801
Monoisotopic: 265.111421588
Chemical FormulaC14H16FNO3
InChI KeyNPVNUGQNVVMJJP-CXUHLZMHSA-N
InChI
InChI=1S/C14H16FNO3/c15-12-8-10(6-7-13(12)17)9-16-19-14(18)11-4-2-1-3-5-11/h6-9,11,17H,1-5H2/b16-9+
IUPAC Name
(E)-[(3-fluoro-4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate
SMILES
OC1=CC=C(\C=N\OC(=O)C2CCCCC2)C=C1F
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenols and Derivatives
Direct parento-Fluorophenols
Alternative parentsFluorobenzenes; Aryl Fluorides; Oxime Ethers; Aldimines; Enols; Enolates; Polyamines; Carboxylic Acids and Derivatives; Organofluorides
Substituentsfluorobenzene; aryl fluoride; aryl halide; aldimine; oxime ether; carboxylic acid derivative; polyamine; enolate; enol; imine; organohalogen; organofluoride; organonitrogen compound
Classification descriptionThis compound belongs to the o-fluorophenols.
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 + 0.9956
Blood Brain Barrier + 0.9168
Caco-2 permeable + 0.562
P-glycoprotein substrate Non-substrate 0.6658
P-glycoprotein inhibitor I Non-inhibitor 0.6324
P-glycoprotein inhibitor II Non-inhibitor 0.8383
Renal organic cation transporter Non-inhibitor 0.7493
CYP450 2C9 substrate Non-substrate 0.7801
CYP450 2D6 substrate Non-substrate 0.8276
CYP450 3A4 substrate Non-substrate 0.5753
CYP450 1A2 substrate Inhibitor 0.5368
CYP450 2C9 substrate Non-inhibitor 0.6432
CYP450 2D6 substrate Non-inhibitor 0.9087
CYP450 2C19 substrate Inhibitor 0.5292
CYP450 3A4 substrate Non-inhibitor 0.8995
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7379
Ames test Non AMES toxic 0.6379
Carcinogenicity Non-carcinogens 0.778
Biodegradation Not ready biodegradable 0.9703
Rat acute toxicity 2.7448 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8315
hERG inhibition (predictor II) Non-inhibitor 0.7666
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.76e-02 g/lALOGPS
logP3.75ALOGPS
logP3.79ChemAxon
logS-3.8ALOGPS
pKa (strongest acidic)7.97ChemAxon
pKa (strongest basic)1.57ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count1ChemAxon
polar surface area58.89ChemAxon
rotatable bond count4ChemAxon
refractivity69.01ChemAxon
polarizability26.83ChemAxon
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 Compound23655000
PubChem Substance99444805
ChemSpider22377908
HETOX4
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

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Drug created on September 15, 2010 15:30 / Updated on September 16, 2013 18:09