Aminorex

Identification

Name
Aminorex
Accession Number
DB01490
Type
Small Molecule
Groups
Experimental, Illicit
Description

An amphetamine-like anorectic agent. It may cause pulmonary hypertension. [PubChem]

Structure
Thumb
Synonyms
Not Available
International/Other Brands
Apiquel / Monocil
Categories
UNII
2SH16612I9
CAS number
2207-50-3
Weight
Average: 162.1885
Monoisotopic: 162.079312952
Chemical Formula
C9H10N2O
InChI Key
SYAKTDIEAPMBAL-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)
IUPAC Name
5-phenyl-4,5-dihydro-1,3-oxazol-2-amine
SMILES
NC1=NCC(O1)C1=CC=CC=C1

Pharmacology

Indication
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
Not Available
External Links
KEGG Drug
D02909
PubChem Compound
16630
PubChem Substance
46507089
ChemSpider
15767
BindingDB
85705
ChEBI
134792
ChEMBL
CHEMBL106258
Wikipedia
Aminorex

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
PropertyValueSource
melting point (°C)137 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.792 mg/mLALOGPS
logP1.16ALOGPS
logP1.46ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)19.48ChemAxon
pKa (Strongest Basic)7.49ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.61 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.75 m3·mol-1ChemAxon
Polarizability16.97 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+0.9903
Caco-2 permeable-0.5458
P-glycoprotein substrateNon-substrate0.7834
P-glycoprotein inhibitor INon-inhibitor0.9726
P-glycoprotein inhibitor IINon-inhibitor0.9295
Renal organic cation transporterNon-inhibitor0.7325
CYP450 2C9 substrateNon-substrate0.8176
CYP450 2D6 substrateNon-substrate0.7575
CYP450 3A4 substrateNon-substrate0.6674
CYP450 1A2 substrateInhibitor0.5315
CYP450 2C9 inhibitorNon-inhibitor0.6468
CYP450 2D6 inhibitorNon-inhibitor0.7673
CYP450 2C19 inhibitorNon-inhibitor0.782
CYP450 3A4 inhibitorNon-inhibitor0.9578
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.762
Ames testNon AMES toxic0.5633
CarcinogenicityNon-carcinogens0.8851
BiodegradationNot ready biodegradable0.9556
Rat acute toxicity2.5964 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.941
hERG inhibition (predictor II)Non-inhibitor0.9185
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 July 02, 2018 17:34