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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyDiethylthiambutene
Identification
- Name
- Diethylthiambutene
- Accession Number
- DB01533
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- Categories
- 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
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6833
- PubChem Substance
- 46507304
- ChemSpider
- 6572
- ChEMBL
- CHEMBL2106573
- Wikipedia
- Diethylthiambutene
Clinical Trials
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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Heteroaromatic compounds
- Sub Class
- Not Available
- 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 November 02, 2018 05:02