Identification
- Generic Name
- 4-Methylaminorex
- DrugBank Accession Number
- DB01447
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
Structure for 4-Methylaminorex (DB01447)
- Weight
- Average: 176.2151
Monoisotopic: 176.094963016 - Chemical Formula
- C10H12N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- Aromatic heteromonocyclic compound / Azacycle / Carboximidamide / Hydrocarbon derivative / Isourea / Monocyclic benzene moiety / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxygen compound / Organoheterocyclic compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7PK6VC94OU
- CAS number
- 3568-94-3
- 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
References
- Synthesis Reference
- US3161650
- General References
- 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. [Article]
- 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. [Article]
- 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. [Article]
- External Links
- PubChem Compound
- 92196
- PubChem Substance
- 46508135
- ChemSpider
- 83237
- Wikipedia
- 4-Methylaminorex
Clinical Trials
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
Property Value Source Water Solubility 0.468 mg/mL ALOGPS logP 1.47 ALOGPS logP 1.88 Chemaxon logS -2.6 ALOGPS pKa (Strongest Basic) 7.24 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 47.61 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 50.17 m3·mol-1 Chemaxon Polarizability 18.92 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.7487 CYP450 2D6 inhibitor Non-inhibitor 0.9111 CYP450 2C19 inhibitor Non-inhibitor 0.6801 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-8900000000-f341c4795173898e3f64 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-20ab6d8fe44ce5df00ff Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-3900000000-5057f42f6b636df347a8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9800000000-dd219e1b94a4ad97552f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-6900000000-4e63423bd8f70aed6333 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9800000000-8f2ee1543a164f6ca739 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9200000000-130ab47bd5b3e9f0a5b1 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 136.41512 predictedDeepCCS 1.0 (2019) [M+H]+ 139.30763 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.55284 predictedDeepCCS 1.0 (2019)
Drug created at July 31, 2007 13:09 / Updated at June 12, 2020 16:51