Methylenedioxyethamphetamine

Identification

Name
Methylenedioxyethamphetamine
Accession Number
DB01566
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
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

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
105039
PubChem Substance
46508229
ChemSpider
94775
ChEBI
132234
ChEMBL
CHEMBL126279
Wikipedia
Methylenedioxyethamphetamine

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 Solubility1.46 mg/mLALOGPS
logP2.25ALOGPS
logP2.22ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)10.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area30.49 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity59 m3·mol-1ChemAxon
Polarizability23.41 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9688
Caco-2 permeable+0.6126
P-glycoprotein substrateSubstrate0.5652
P-glycoprotein inhibitor INon-inhibitor0.794
P-glycoprotein inhibitor IINon-inhibitor0.9212
Renal organic cation transporterNon-inhibitor0.7516
CYP450 2C9 substrateNon-substrate0.881
CYP450 2D6 substrateNon-substrate0.5632
CYP450 3A4 substrateNon-substrate0.6102
CYP450 1A2 substrateInhibitor0.7531
CYP450 2C9 inhibitorNon-inhibitor0.8018
CYP450 2D6 inhibitorInhibitor0.7922
CYP450 2C19 inhibitorNon-inhibitor0.5247
CYP450 3A4 inhibitorNon-inhibitor0.546
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5085
Ames testNon AMES toxic0.6861
CarcinogenicityNon-carcinogens0.7729
BiodegradationNot ready biodegradable0.6904
Rat acute toxicity2.6623 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.922
hERG inhibition (predictor II)Non-inhibitor0.6988
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 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
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03di-0930000000-1c409c044a990269552d
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03di-0910000000-b81cd94455fc636ec752
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03ei-0900000000-ea619bf2f0ed78a397ce
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a5i-0900000000-f70ec61288348785c4d5
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a4r-1900000000-be25351a999d4b8a92aa
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a70-4900000000-1174b1509d424f5c6980
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-056r-9500000000-0497c4c7b17f4e2e718e
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0fba-9200000000-6e2343d7fe50220fbfcb
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0udi-9100000000-34f0bb3383cddf0aec60

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