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Identification
NameDiethylthiambutene
Accession NumberDB01533
Typesmall molecule
Groupsexperimental, illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number86-14-6
WeightAverage: 291.475
Monoisotopic: 291.111541057
Chemical FormulaC16H21NS2
InChI KeyCBYWMRHUUVRIAF-UHFFFAOYSA-N
InChI
InChI=1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3
IUPAC Name
[4,4-bis(thiophen-2-yl)but-3-en-2-yl]diethylamine
SMILES
CCN(CC)C(C)C=C(C1=CC=CS1)C1=CC=CS1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassThiophenes
SubclassNot Available
Direct parentThiophenes
Alternative parentsTertiary Amines; Polyamines
Substituentstertiary amine; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the thiophenes. These are compounds containing a five-member aromatic compound made up of one sulfur atom and four carbon atoms.
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 + 0.9942
Blood Brain Barrier + 0.9525
Caco-2 permeable + 0.6004
P-glycoprotein substrate Substrate 0.5586
P-glycoprotein inhibitor I Non-inhibitor 0.6806
P-glycoprotein inhibitor II Non-inhibitor 0.8941
Renal organic cation transporter Non-inhibitor 0.6734
CYP450 2C9 substrate Non-substrate 0.7846
CYP450 2D6 substrate Non-substrate 0.7697
CYP450 3A4 substrate Non-substrate 0.6214
CYP450 1A2 substrate Inhibitor 0.6108
CYP450 2C9 substrate Non-inhibitor 0.699
CYP450 2D6 substrate Non-inhibitor 0.7387
CYP450 2C19 substrate Non-inhibitor 0.5743
CYP450 3A4 substrate Non-inhibitor 0.8797
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7564
Ames test Non AMES toxic 0.6156
Carcinogenicity Non-carcinogens 0.6366
Biodegradation Not ready biodegradable 0.9632
Rat acute toxicity 2.6349 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9311
hERG inhibition (predictor II) Non-inhibitor 0.8471
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.39e-02 g/lALOGPS
logP5.15ALOGPS
logP4.91ChemAxon
logS-3.7ALOGPS
pKa (strongest basic)9.22ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count0ChemAxon
polar surface area3.24ChemAxon
rotatable bond count6ChemAxon
refractivity96.17ChemAxon
polarizability33.69ChemAxon
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 Compound6833
PubChem Substance46507304
ChemSpider6572
WikipediaDiethylthiambutene
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 07:10 / Updated on September 16, 2013 17:15