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Identification
Name4-Methylaminorex
Accession NumberDB01447
Typesmall molecule
Groupsexperimental, illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number3568-94-3
WeightAverage: 176.2151
Monoisotopic: 176.094963016
Chemical FormulaC10H12N2O
InChI KeyInChIKey=LJQBMYDFWFGESC-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N2O/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,11,12)
IUPAC Name
4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-amine
SMILES
CC1N=C(N)OC1C1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassNot Available
Direct parentBenzene and Substituted Derivatives
Alternative parentsPolyamines
Substituentspolyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring.
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 + 1.0
Blood Brain Barrier + 0.9585
Caco-2 permeable - 0.5172
P-glycoprotein substrate Non-substrate 0.8233
P-glycoprotein inhibitor I Non-inhibitor 0.9293
P-glycoprotein inhibitor II Non-inhibitor 0.8592
Renal organic cation transporter Non-inhibitor 0.8639
CYP450 2C9 substrate Non-substrate 0.729
CYP450 2D6 substrate Non-substrate 0.8154
CYP450 3A4 substrate Non-substrate 0.7082
CYP450 1A2 substrate Inhibitor 0.6813
CYP450 2C9 substrate Non-inhibitor 0.7487
CYP450 2D6 substrate Non-inhibitor 0.9111
CYP450 2C19 substrate Non-inhibitor 0.6801
CYP450 3A4 substrate Non-inhibitor 0.9515
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5566
Ames test Non AMES toxic 0.581
Carcinogenicity Non-carcinogens 0.7932
Biodegradation Not ready biodegradable 0.9841
Rat acute toxicity 2.4615 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9157
hERG inhibition (predictor II) Non-inhibitor 0.944
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.68e-01 g/lALOGPS
logP1.47ALOGPS
logP1.88ChemAxon
logS-2.6ALOGPS
pKa (strongest basic)7.24ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count1ChemAxon
polar surface area47.61ChemAxon
rotatable bond count1ChemAxon
refractivity50.17ChemAxon
polarizability18.92ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

DrugSyn.org

US3161650
General Reference
  1. Bunker CF, Johnson M, Gibb JW, Bush LG, Hanson GR: Neurochemical effects of an acute treatment with 4-methylaminorex: a new stimulant of abuse. Eur J Pharmacol. 1990 May 3;180(1):103-11. Pubmed
  2. Hanson GR, Bunker CF, Johnson M, Bush L, Gibb JW: Response of monoaminergic and neuropeptide systems to 4-methylaminorex: a new stimulant of abuse. Eur J Pharmacol. 1992 Aug 6;218(2-3):287-93. Pubmed
  3. Zheng Y, Russell B, Schmierer D, Laverty R: The effects of aminorex and related compounds on brain monoamines and metabolites in CBA mice. J Pharm Pharmacol. 1997 Jan;49(1):89-96. Pubmed
External Links
ResourceLink
PubChem Compound92196
PubChem Substance46508135
ChemSpider83237
Wikipedia4-Methylaminorex
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
Drug created on July 31, 2007 07:09 / Updated on October 08, 2013 14:21