NAV

Diethyltryptamine

Identification

Generic Name
Diethyltryptamine
DrugBank Accession Number
DB01460
Background

Diethyltryptamine (DET) is an orally active hallucinogenic agent and a substituted form of tryptamine.

Type
Small Molecule
Groups
Experimental, Illicit
Structure
3D
Similar Structures
Weight
Average: 216.322
Monoisotopic: 216.16264865
Chemical Formula
C14H20N2
Synonyms
  • 3-(2-Diethylaminoethyl)indole
  • DET
  • N,N-Diethyltryptamine
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 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
3-alkylindole / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Indole / Organic nitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
916E8V4S2V
CAS number
61-51-8
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

References

General References
Not Available
PubChem Compound
6090
PubChem Substance
46504638
ChemSpider
5865
BindingDB
50094676
ChEMBL
CHEMBL142936
ZINC
ZINC000001999162
Wikipedia
Diethyltryptamine

Clinical Trials

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PhaseStatusPurposeConditionsCount

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-MSsplash10-000i-9310000000-4012b6920eb128233425
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-8900000000-72b5800e94a3785d20e7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-076d11cd3175c27357c1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-0c8e72944b8d0850f36d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-9680000000-6d19b0e6136ae0da1df3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-016r-0900000000-15fd7a2037e495f219aa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0159-1900000000-e8495aa507c9c8ff1f2a
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-146.28491
predicted
DeepCCS 1.0 (2019)
[M+H]+149.98686
predicted
DeepCCS 1.0 (2019)
[M+Na]+159.05186
predicted
DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:09 / Updated at June 12, 2020 16:51