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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis 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 subsituted at the 3-position by an ethanamine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassTryptamines and derivatives
Direct ParentTryptamines and derivatives
Alternative Parents
Substituents
  • Tryptamine
  • Indole
  • Aralkylamine
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
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 substrateNon-inhibitor0.9038
CYP450 2D6 substrateNon-inhibitor0.6416
CYP450 2C19 substrateNon-inhibitor0.7318
CYP450 3A4 substrateNon-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
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 Solubility0.353 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 RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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