4-Methylaminorex

Identification

Name
4-Methylaminorex
Accession Number
DB01447
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
7PK6VC94OU
CAS number
3568-94-3
Weight
Average: 176.2151
Monoisotopic: 176.094963016
Chemical Formula
C10H12N2O
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference
US3161650
General References
  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:1973111]
  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:1358636]
  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:9120777]
External Links
PubChem Compound
92196
PubChem Substance
46508135
ChemSpider
83237
Wikipedia
4-Methylaminorex

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.468 mg/mLALOGPS
logP1.47ALOGPS
logP1.88ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)7.24ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.61 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.17 m3·mol-1ChemAxon
Polarizability18.92 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9585
Caco-2 permeable-0.5172
P-glycoprotein substrateNon-substrate0.8233
P-glycoprotein inhibitor INon-inhibitor0.9293
P-glycoprotein inhibitor IINon-inhibitor0.8592
Renal organic cation transporterNon-inhibitor0.8639
CYP450 2C9 substrateNon-substrate0.729
CYP450 2D6 substrateNon-substrate0.8154
CYP450 3A4 substrateNon-substrate0.7082
CYP450 1A2 substrateInhibitor0.6813
CYP450 2C9 inhibitorNon-inhibitor0.7487
CYP450 2D6 inhibitorNon-inhibitor0.9111
CYP450 2C19 inhibitorNon-inhibitor0.6801
CYP450 3A4 inhibitorNon-inhibitor0.9515
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5566
Ames testNon AMES toxic0.581
CarcinogenicityNon-carcinogens0.7932
BiodegradationNot ready biodegradable0.9841
Rat acute toxicity2.4615 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9157
hERG inhibition (predictor II)Non-inhibitor0.944
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Oxazolines / Isoureas / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Carboximidamides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
Monocyclic benzene moiety / Oxazoline / Isourea / Carboximidamide / Oxacycle / Azacycle / Organoheterocyclic compound / Organic 1,3-dipolar compound / Propargyl-type 1,3-dipolar organic compound / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on July 31, 2007 07:09 / Updated on December 01, 2017 14:43