Diethylthiambutene

ID Pharmacology Interactions References Trials Economics Properties Spectra Taxonomy

Identification

Name

Diethylthiambutene

Accession Number

DB01533

Type

Small Molecule

Groups

Experimental, Illicit

Description

Not Available

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

External IDs

Not Available

Product Ingredients

Not Available

Approved Prescription Products

Not Available

Approved Generic Prescription Products

Not Available

Approved Over the Counter Products

Not Available

Unapproved/Other Products

Not Available

International Brands

Not Available

Brand mixtures

Not Available

Categories

Sulfur Compounds

UNII

2Z91X9052O

CAS number

86-14-6

Weight

Average: 291.475
Monoisotopic: 291.111541057

Chemical Formula

C₁₆H₂₁NS₂

InChI Key

CBYWMRHUUVRIAF-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

Indication

Not Available

Structured Indications

Not Available

Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half life

Not Available

Clearance

Not Available

Toxicity

Not Available

Affected organisms

Not Available

Pathways

Not Available

Pharmacogenomic Effects/ADRs

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not Available

References

Synthesis Reference

Not Available

General References

Not Available

External Links

Resource	Link
PubChem Compound	6833
PubChem Substance	46507304
ChemSpider	6572
ChEMBL	CHEMBL2106573
Wikipedia	Diethylthiambutene

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

Not Available

FDA label

Not Available

MSDS

Not Available

Clinical Trials

Not Available

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage forms

Not Available

Prices

Not Available

Patents

Not Available

Properties

State

Solid

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0539 mg/mL	ALOGPS
logP	5.15	ALOGPS
logP	4.91	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	9.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.17 m³·mol^-1	ChemAxon
Polarizability	33.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

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 inhibitor	Non-inhibitor	0.699
CYP450 2D6 inhibitor	Non-inhibitor	0.7387
CYP450 2C19 inhibitor	Non-inhibitor	0.5743
CYP450 3A4 inhibitor	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

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available

Taxonomy

Description

This 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.

Kingdom

Chemical entities

Super Class

Organic compounds

Class

Organoheterocyclic compounds

Sub Class

Heteroaromatic compounds

Direct Parent

Heteroaromatic compounds

Alternative Parents

Thiophenes / Trialkylamines / Organopnictogen compounds / Hydrocarbon derivatives

Substituents

Heteroaromatic compound / Thiophene / Tertiary aliphatic amine / Tertiary amine / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound / Amine / Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Drug created on July 31, 2007 07:10 / Updated on September 01, 2017 10:40

Structure for DB01533 (Diethylthiambutene)