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Identification
NameDiethyltryptamine
Accession NumberDB01460
TypeSmall Molecule
GroupsExperimental, 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
SynonymLanguageCode
3-(2-Diethylaminoethyl)indoleNot AvailableNot Available
N,N-Diethyl-2-(1H-indol-3-yl)ethanamineNot AvailableNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number61-51-8
WeightAverage: 216.322
Monoisotopic: 216.16264865
Chemical FormulaC14H20N2
InChI KeyLSSUMOWDTKZHHT-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassIndoles and Derivatives
SubclassTryptamines and Derivatives
Direct parentTryptamines and Derivatives
Alternative parentsIndoles; Substituted Pyrroles; Benzene and Substituted Derivatives; Tertiary Amines; Polyamines
Substituentsindole; benzene; substituted pyrrole; pyrrole; tertiary amine; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring subsituted at the thrid position by an ethanamine.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.9795
Caco-2 permeable + 0.6216
P-glycoprotein substrate Substrate 0.7284
P-glycoprotein inhibitor I Non-inhibitor 0.9215
P-glycoprotein inhibitor II Non-inhibitor 0.8148
Renal organic cation transporter Inhibitor 0.6966
CYP450 2C9 substrate Non-substrate 0.8474
CYP450 2D6 substrate Non-substrate 0.5757
CYP450 3A4 substrate Non-substrate 0.5844
CYP450 1A2 substrate Inhibitor 0.5286
CYP450 2C9 substrate Non-inhibitor 0.9038
CYP450 2D6 substrate Non-inhibitor 0.6416
CYP450 2C19 substrate Non-inhibitor 0.7318
CYP450 3A4 substrate Non-inhibitor 0.9048
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6574
Ames test Non AMES toxic 0.563
Carcinogenicity Non-carcinogens 0.9201
Biodegradation Not ready biodegradable 0.9949
Rat acute toxicity 2.5861 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7816
hERG inhibition (predictor II) Non-inhibitor 0.6041
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point169–171 °CNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.353ALOGPS
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
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound6090
PubChem Substance46504638
ChemSpider5865
BindingDB50094676
WikipediaDiethyltryptamine
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on July 31, 2007 07:09 / Updated on September 16, 2013 17:14