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Identification
Name4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME
Accession NumberDB08335
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: 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenols and derivatives. These are compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenols and derivatives
Direct ParentPhenols and derivatives
Alternative Parents
Substituents
  • Phenol
  • Oximester
  • Oxime ether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen 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
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
PropertyValueProbability
Human Intestinal Absorption+0.9954
Blood Brain Barrier+0.759
Caco-2 permeable+0.5608
P-glycoprotein substrateNon-substrate0.6094
P-glycoprotein inhibitor INon-inhibitor0.7355
P-glycoprotein inhibitor IINon-inhibitor0.8591
Renal organic cation transporterNon-inhibitor0.8924
CYP450 2C9 substrateNon-substrate0.751
CYP450 2D6 substrateNon-substrate0.833
CYP450 3A4 substrateSubstrate0.5535
CYP450 1A2 substrateNon-inhibitor0.7604
CYP450 2C9 substrateNon-inhibitor0.8231
CYP450 2D6 substrateNon-inhibitor0.8604
CYP450 2C19 substrateNon-inhibitor0.7769
CYP450 3A4 substrateNon-inhibitor0.5812
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.905
Ames testNon AMES toxic0.6552
CarcinogenicityCarcinogens 0.5267
BiodegradationNot ready biodegradable0.9421
Rat acute toxicity2.8014 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9665
hERG inhibition (predictor II)Non-inhibitor0.947
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0506 mg/mLALOGPS
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 Area58.89 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity65.85 m3·mol-1ChemAxon
Polarizability25.78 Å3ChemAxon
Number of Rings1ChemAxon
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