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Identification
Name3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME
Accession NumberDB08334
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as o-fluorophenols. These are fluorophenols carrying a iodine at the C2 position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenols and derivatives
Direct ParentO-fluorophenols
Alternative Parents
Substituents
  • 2-fluorophenol
  • Halobenzene
  • Fluorobenzene
  • Aryl halide
  • Aryl fluoride
  • Oximester
  • Oxime ether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.9956
Blood Brain Barrier+0.9168
Caco-2 permeable+0.562
P-glycoprotein substrateNon-substrate0.6658
P-glycoprotein inhibitor INon-inhibitor0.6324
P-glycoprotein inhibitor IINon-inhibitor0.8383
Renal organic cation transporterNon-inhibitor0.7493
CYP450 2C9 substrateNon-substrate0.7801
CYP450 2D6 substrateNon-substrate0.8276
CYP450 3A4 substrateNon-substrate0.5753
CYP450 1A2 substrateInhibitor0.5368
CYP450 2C9 substrateNon-inhibitor0.6432
CYP450 2D6 substrateNon-inhibitor0.9087
CYP450 2C19 substrateInhibitor0.5292
CYP450 3A4 substrateNon-inhibitor0.8995
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7379
Ames testNon AMES toxic0.6379
CarcinogenicityNon-carcinogens0.778
BiodegradationNot ready biodegradable0.9703
Rat acute toxicity2.7448 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8315
hERG inhibition (predictor II)Non-inhibitor0.7666
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0476 mg/mLALOGPS
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 Area58.89 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity69.01 m3·mol-1ChemAxon
Polarizability26.83 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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