Tetrabutylammonium Ion
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Identification
- Generic Name
- Tetrabutylammonium Ion
- DrugBank Accession Number
- DB01851
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 242.4637
Monoisotopic: 242.284775157 - Chemical Formula
- C16H36N
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIg kappa chain C region Not Available Humans UpH-gated potassium channel KcsA Not Available Streptomyces lividans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Quaternary ammonium salts
- Direct Parent
- Tetraalkylammonium salts
- Alternative Parents
- Organopnictogen compounds / Organic salts / Hydrocarbon derivatives / Amines / Organic cations
- Substituents
- Aliphatic acyclic compound / Amine / Hydrocarbon derivative / Organic cation / Organic salt / Organopnictogen compound / Tetraalkylammonium salt
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- quaternary ammonium ion (CHEBI:45825)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- CBU2X6BBJR
- CAS number
- 2052-49-5
- InChI Key
- DZLFLBLQUQXARW-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1
- IUPAC Name
- tetrabutylazanium
- SMILES
- CCCC[N+](CCCC)(CCCC)CCCC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16028
- PubChem Substance
- 46507097
- ChemSpider
- 15220
- BindingDB
- 50416487
- ChEBI
- 45825
- ChEMBL
- CHEMBL1236196
- ZINC
- ZINC000001706222
- PDBe Ligand
- TBA
- PDB Entries
- 1j95 / 1jvm / 2bob / 2dwd / 2dwe / 2hjf / 2hvj / 2hvk / 2jk5 / 7m2h … show 2 more
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 1.14e-05 mg/mL ALOGPS logP 3.54 ALOGPS logP 1.32 Chemaxon logS -7.4 ALOGPS Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 91.4 m3·mol-1 Chemaxon Polarizability 33.6 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.879 Blood Brain Barrier + 0.9571 Caco-2 permeable + 0.7376 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.9591 P-glycoprotein inhibitor II Non-inhibitor 0.7926 Renal organic cation transporter Non-inhibitor 0.6371 CYP450 2C9 substrate Non-substrate 0.8508 CYP450 2D6 substrate Non-substrate 0.6659 CYP450 3A4 substrate Non-substrate 0.6153 CYP450 1A2 substrate Non-inhibitor 0.8107 CYP450 2C9 inhibitor Non-inhibitor 0.9387 CYP450 2D6 inhibitor Non-inhibitor 0.8819 CYP450 2C19 inhibitor Non-inhibitor 0.8693 CYP450 3A4 inhibitor Non-inhibitor 0.9716 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9385 Ames test Non AMES toxic 0.9737 Carcinogenicity Carcinogens 0.7804 Biodegradation Ready biodegradable 0.5585 Rat acute toxicity 2.8271 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6867 hERG inhibition (predictor II) Non-inhibitor 0.6365
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0005-4920000000-22ad012f0180e3b0b478 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 156.34514 predictedDeepCCS 1.0 (2019) [M+H]+ 158.70314 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.57191 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIg kappa chain C region
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Immunoglobulin receptor binding
- Specific Function
- Not Available
- Gene Name
- IGKC
- Uniprot ID
- P01834
- Uniprot Name
- Ig kappa chain C region
- Molecular Weight
- 11608.765 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
2. DetailspH-gated potassium channel KcsA
- Kind
- Protein
- Organism
- Streptomyces lividans
- Pharmacological action
- Unknown
- General Function
- Voltage-gated potassium channel activity
- Specific Function
- Acts as a pH-gated potassium ion channel; changing the cytosolic pH from 7 to 4 opens the channel, although it is not clear if this is the physiological stimulus for channel opening. Monovalent cat...
- Gene Name
- kcsA
- Uniprot ID
- P0A334
- Uniprot Name
- pH-gated potassium channel KcsA
- Molecular Weight
- 17693.465 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52