Diethyltryptamine

Identification

Name
Diethyltryptamine
Accession Number
DB01460
Type
Small Molecule
Groups
Experimental, Illicit
Description

Diethyltryptamine (DET) is an orally active hallucinogenic drug and psychedelic compound of moderate duration. DET is a substituted tryptamine, structurally similar to DMT and dipropyltryptamine (DPT). [Wikipedia]

Structure
Thumb
Synonyms
  • 3-(2-Diethylaminoethyl)indole
  • N,N-Diethyl-2-(1H-indol-3-yl)ethanamine
Categories
Not Available
UNII
916E8V4S2V
CAS number
61-51-8
Weight
Average: 216.322
Monoisotopic: 216.16264865
Chemical Formula
C14H20N2
InChI Key
LSSUMOWDTKZHHT-UHFFFAOYSA-N
InChI
InChI=1S/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3
IUPAC Name
diethyl[2-(1H-indol-3-yl)ethyl]amine
SMILES
CCN(CC)CCC1=CNC2=CC=CC=C12

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

General References
Not Available
External Links
PubChem Compound
6090
PubChem Substance
46504638
ChemSpider
5865
BindingDB
50094676
ChEMBL
CHEMBL142936
Wikipedia
Diethyltryptamine

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)169–171 °CNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.353 mg/mLALOGPS
logP3.64ALOGPS
logP3.02ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)17.16ChemAxon
pKa (Strongest Basic)10.08ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area19.03 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity69.94 m3·mol-1ChemAxon
Polarizability26.41 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+0.9795
Caco-2 permeable+0.6216
P-glycoprotein substrateSubstrate0.7284
P-glycoprotein inhibitor INon-inhibitor0.9215
P-glycoprotein inhibitor IINon-inhibitor0.8148
Renal organic cation transporterInhibitor0.6966
CYP450 2C9 substrateNon-substrate0.8474
CYP450 2D6 substrateNon-substrate0.5757
CYP450 3A4 substrateNon-substrate0.5844
CYP450 1A2 substrateInhibitor0.5286
CYP450 2C9 inhibitorNon-inhibitor0.9038
CYP450 2D6 inhibitorNon-inhibitor0.6416
CYP450 2C19 inhibitorNon-inhibitor0.7318
CYP450 3A4 inhibitorNon-inhibitor0.9048
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6574
Ames testNon AMES toxic0.563
CarcinogenicityNon-carcinogens0.9201
BiodegradationNot ready biodegradable0.9949
Rat acute toxicity2.5861 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7816
hERG inhibition (predictor II)Non-inhibitor0.6041
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 tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Tryptamines and derivatives
Direct Parent
Tryptamines and derivatives
Alternative Parents
3-alkylindoles / Aralkylamines / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Trialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Tryptamine / 3-alkylindole / Indole / Aralkylamine / Substituted pyrrole / Benzenoid / Pyrrole / Heteroaromatic compound / Tertiary aliphatic amine / Tertiary amine
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on July 31, 2007 07:09 / Updated on October 02, 2017 04:59