IDPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy

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Identification
NameDiethylthiambutene
Accession NumberDB01533
TypeSmall Molecule
GroupsExperimental, Illicit
DescriptionNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNII2Z91X9052O
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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0539 mg/mLALOGPS
logP5.15ALOGPS
logP4.91ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)9.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity96.17 m3·mol-1ChemAxon
Polarizability33.69 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9942
Blood Brain Barrier+0.9525
Caco-2 permeable+0.6004
P-glycoprotein substrateSubstrate0.5586
P-glycoprotein inhibitor INon-inhibitor0.6806
P-glycoprotein inhibitor IINon-inhibitor0.8941
Renal organic cation transporterNon-inhibitor0.6734
CYP450 2C9 substrateNon-substrate0.7846
CYP450 2D6 substrateNon-substrate0.7697
CYP450 3A4 substrateNon-substrate0.6214
CYP450 1A2 substrateInhibitor0.6108
CYP450 2C9 inhibitorNon-inhibitor0.699
CYP450 2D6 inhibitorNon-inhibitor0.7387
CYP450 2C19 inhibitorNon-inhibitor0.5743
CYP450 3A4 inhibitorNon-inhibitor0.8797
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7564
Ames testNon AMES toxic0.6156
CarcinogenicityNon-carcinogens0.6366
BiodegradationNot ready biodegradable0.9632
Rat acute toxicity2.6349 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9311
hERG inhibition (predictor II)Non-inhibitor0.8471
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassHeteroaromatic compounds
Direct ParentHeteroaromatic compounds
Alternative ParentsThiophenes / Trialkylamines / Organopnictogen compounds / Hydrocarbon derivatives
SubstituentsHeteroaromatic compound / Thiophene / Tertiary aliphatic amine / Tertiary amine / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound / Amine / Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Drug created on July 31, 2007 07:10 / Updated on June 11, 2017 20:32