Identification
NameDichloralphenazone
Accession NumberDB01495
TypeSmall Molecule
GroupsIllicit
Description

Dichloralphenazone is a US Schedule IV drug.

Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixtures
NameLabellerIngredients
Isometheptene Mucate, Dichloralphenazone, and AcetaminophenBurel Pharmaceuticals, Llc
Isometheptene Mucate/dichloralphenazone/acetaminophenEci Pharmaceuticals Llc
Isometheptene-dichloral-apap OralAv Kare, Inc.
NodolorMacoven Pharmaceuticals
Categories
UNIIYYX637R279
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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food Interactions
  • Avoid alcohol.
References
Synthesis ReferenceNot Available
General References
  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:6106498 ]
External Links
ATC CodesN05CC04 — Dichloralphenazone
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage forms
FormRouteStrength
CapsuleOral
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point (°C)68 °CPhysProp
Predicted Properties
PropertyValueSource
logP1.22ChemAxon
pKa (Strongest Basic)0.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.55 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.42 m3·mol-1ChemAxon
Polarizability20.41 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.991
Blood Brain Barrier+0.5901
Caco-2 permeable-0.5539
P-glycoprotein substrateNon-substrate0.8633
P-glycoprotein inhibitor INon-inhibitor0.9763
P-glycoprotein inhibitor IINon-inhibitor0.9465
Renal organic cation transporterNon-inhibitor0.9512
CYP450 2C9 substrateNon-substrate0.6054
CYP450 2D6 substrateNon-substrate0.8553
CYP450 3A4 substrateSubstrate0.5661
CYP450 1A2 substrateNon-inhibitor0.6408
CYP450 2C9 inhibitorNon-inhibitor0.8334
CYP450 2D6 inhibitorNon-inhibitor0.9366
CYP450 2C19 inhibitorNon-inhibitor0.7525
CYP450 3A4 inhibitorNon-inhibitor0.9689
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9289
Ames testNon AMES toxic0.7272
CarcinogenicityNon-carcinogens0.8129
BiodegradationNot ready biodegradable0.9958
Rat acute toxicity2.3391 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9976
hERG inhibition (predictor II)Non-inhibitor0.8907
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganohalogen compounds
Sub ClassHalohydrins
Direct ParentChlorohydrins
Alternative ParentsCarbonyl hydrates / Organochlorides / Hydrocarbon derivatives / Alkyl chlorides
SubstituentsChlorohydrin / Carbonyl hydrate / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Organochloride / Alkyl halide / Alkyl chloride / Aromatic heteromonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Drug created on July 31, 2007 07:09 / Updated on July 18, 2017 16:59