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Identification
NameDichloralphenazone
Accession NumberDB01495
Typesmall molecule
Groupsexperimental, illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number480-30-8
WeightAverage: 519.032
Monoisotopic: 515.934687938
Chemical FormulaC15H18Cl6N2O5
InChI KeyATKXDQOHNICLQW-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N2O.2C2H3Cl3O2/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10;2*3-2(4,5)1(6)7/h3-8H,1-2H3;2*1,6-7H
IUPAC Name
1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one; bis(2,2,2-trichloroethane-1,1-diol)
SMILES
OC(O)C(Cl)(Cl)Cl.OC(O)C(Cl)(Cl)Cl.CN1N(C(=O)C=C1C)C1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomNot Available
SuperclassNot Available
ClassNot Available
SubclassNot Available
Direct parentNot Available
Alternative parentsNot Available
SubstituentsNot Available
Classification descriptionNot 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
Property Value Probability
Human Intestinal Absorption + 0.991
Blood Brain Barrier + 0.5901
Caco-2 permeable - 0.5539
P-glycoprotein substrate Non-substrate 0.8633
P-glycoprotein inhibitor I Non-inhibitor 0.9763
P-glycoprotein inhibitor II Non-inhibitor 0.9465
Renal organic cation transporter Non-inhibitor 0.9512
CYP450 2C9 substrate Non-substrate 0.6054
CYP450 2D6 substrate Non-substrate 0.8553
CYP450 3A4 substrate Substrate 0.5661
CYP450 1A2 substrate Non-inhibitor 0.6408
CYP450 2C9 substrate Non-inhibitor 0.8334
CYP450 2D6 substrate Non-inhibitor 0.9366
CYP450 2C19 substrate Non-inhibitor 0.7525
CYP450 3A4 substrate Non-inhibitor 0.9689
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9289
Ames test Non AMES toxic 0.7272
Carcinogenicity Non-carcinogens 0.8129
Biodegradation Not ready biodegradable 0.9958
Rat acute toxicity 2.3391 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9976
hERG inhibition (predictor II) Non-inhibitor 0.8907
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point68 °CPhysProp
Predicted Properties
PropertyValueSource
logP1.22ChemAxon
pKa (strongest basic)0.37ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count0ChemAxon
polar surface area23.55ChemAxon
rotatable bond count3ChemAxon
refractivity56.42ChemAxon
polarizability20.41ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General Reference
  1. Hindmarch I, Parrott AC: The effects of combined sedative and anxiolytic preparations on subjective aspects of sleep and objective measures of arousal and performance the morning following nocturnal medication. I: Acute doses. Arzneimittelforschung. 1980;30(6):1025-8. Pubmed
External Links
ResourceLink
PubChem Compound10188
PubChem Substance46507898
ChemSpider9776
WikipediaDichloralphenazone
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on July 31, 2007 07:09 / Updated on September 16, 2013 17:14