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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyMethylenedioxyethamphetamine
Identification
- Name
- Methylenedioxyethamphetamine
- Accession Number
- DB01566
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Description
- Not Available
- Structure
- Synonyms
- (+/-)-MDE
- 3,4-methylenedioxy-N-ethylamphetamine
- MDE
- n-ethyl MDA
- Categories
- Not Available
- UNII
- ML1I4KK67B
- CAS number
- 82801-81-8
- Weight
- Average: 207.2689
Monoisotopic: 207.125928793 - Chemical Formula
- C12H17NO2
- InChI Key
- PVXVWWANJIWJOO-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3
- IUPAC Name
- [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](ethyl)amine
- SMILES
- CCNC(C)CC1=CC2=C(OCO2)C=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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 105039
- PubChem Substance
- 46508229
- ChemSpider
- 94775
- ChEBI
- 132234
- ChEMBL
- CHEMBL126279
- Wikipedia
- Methylenedioxyethamphetamine
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 1.46 mg/mL ALOGPS logP 2.25 ALOGPS logP 2.22 ChemAxon logS -2.2 ALOGPS pKa (Strongest Basic) 10.22 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 30.49 Å2 ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 59 m3·mol-1 ChemAxon Polarizability 23.41 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9688 Caco-2 permeable + 0.6126 P-glycoprotein substrate Substrate 0.5652 P-glycoprotein inhibitor I Non-inhibitor 0.794 P-glycoprotein inhibitor II Non-inhibitor 0.9212 Renal organic cation transporter Non-inhibitor 0.7516 CYP450 2C9 substrate Non-substrate 0.881 CYP450 2D6 substrate Non-substrate 0.5632 CYP450 3A4 substrate Non-substrate 0.6102 CYP450 1A2 substrate Inhibitor 0.7531 CYP450 2C9 inhibitor Non-inhibitor 0.8018 CYP450 2D6 inhibitor Inhibitor 0.7922 CYP450 2C19 inhibitor Non-inhibitor 0.5247 CYP450 3A4 inhibitor Non-inhibitor 0.546 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5085 Ames test Non AMES toxic 0.6861 Carcinogenicity Non-carcinogens 0.7729 Biodegradation Not ready biodegradable 0.6904 Rat acute toxicity 2.6623 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.922 hERG inhibition (predictor II) Non-inhibitor 0.6988
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzodioxoles
- Sub Class
- Not Available
- Direct Parent
- Benzodioxoles
- Alternative Parents
- Aralkylamines / Benzenoids / Oxacyclic compounds / Dialkylamines / Acetals / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Benzodioxole / Aralkylamine / Benzenoid / Oxacycle / Secondary amine / Secondary aliphatic amine / Acetal / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Drug created on July 31, 2007 07:10 / Updated on November 02, 2018 05:03