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Identification
NameEthylmethylthiambutene
Accession NumberDB01468
TypeSmall Molecule
GroupsExperimental, Illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number441-61-2
WeightAverage: 277.448
Monoisotopic: 277.095890993
Chemical FormulaC15H19NS2
InChI KeyMORSAEFGQPDBKM-UHFFFAOYSA-N
InChI
InChI=1S/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3
IUPAC Name
[4,4-bis(thiophen-2-yl)but-3-en-2-yl](ethyl)methylamine
SMILES
CCN(C)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 + 0.996
Blood Brain Barrier + 0.9668
Caco-2 permeable + 0.628
P-glycoprotein substrate Substrate 0.5312
P-glycoprotein inhibitor I Non-inhibitor 0.6556
P-glycoprotein inhibitor II Non-inhibitor 0.7589
Renal organic cation transporter Non-inhibitor 0.6961
CYP450 2C9 substrate Non-substrate 0.7891
CYP450 2D6 substrate Non-substrate 0.7269
CYP450 3A4 substrate Non-substrate 0.5579
CYP450 1A2 substrate Inhibitor 0.5601
CYP450 2C9 substrate Non-inhibitor 0.7668
CYP450 2D6 substrate Non-inhibitor 0.7225
CYP450 2C19 substrate Non-inhibitor 0.7311
CYP450 3A4 substrate Non-inhibitor 0.8615
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5174
Ames test Non AMES toxic 0.5688
Carcinogenicity Non-carcinogens 0.7053
Biodegradation Not ready biodegradable 0.9018
Rat acute toxicity 2.7710 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.953
hERG inhibition (predictor II) Non-inhibitor 0.8512
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0676ALOGPS
logP4.61ALOGPS
logP4.56ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)8.94ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity91.42 m3·mol-1ChemAxon
Polarizability30.92 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 Compound46424
PubChem Substance46505584
ChemSpider42256
WikipediaEthylmethylthiambutene
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