Identification
- Generic Name
- N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate
- DrugBank Accession Number
- DB02643
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate (DB02643)
- Weight
-
Average: 336.554
Monoisotopic: 336.257239777 - Chemical Formula
- C17H38NO3S
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- Mechanism of action
-
Target Actions Organism UInsulin-like growth factor I Not Available Humans UAmine oxidase [flavin-containing] B Not Available Humans UPenton protein Not Available HAdV-2 - 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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
- Chemical TaxonomyProvided byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic sulfonic acids and derivatives
- Sub Class
- Organosulfonic acids and derivatives
- Direct Parent
- Organosulfonic acids
- Alternative Parents
- Tetraalkylammonium salts/Sulfonyls/Alkanesulfonic acids/Organopnictogen compounds/Organic salts/Organic oxides/Hydrocarbon derivatives/Amines/Organic cations
- Substituents
- Aliphatic acyclic compound/Alkanesulfonic acid/Amine/Hydrocarbon derivative/Organic cation/Organic nitrogen compound/Organic oxide/Organic oxygen compound/Organic salt/Organonitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- R6P3KW3E8U
- CAS number
- Not Available
- InChI Key
- IZWSFJTYBVKZNK-UHFFFAOYSA-O
- InChI
-
InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1
- IUPAC Name
-
dodecyldimethyl(3-sulfopropyl)azanium
- SMILES
-
CCCCCCCCCCCC[N+](C)(C)CCCS(O)(=O)=O
References
- 一般的参考性用途es
- Not Available
- External Links
-
- PubChem Compound
- 84704
- PubChem Substance
- 46505495
- ChemSpider
- 76414
- ZINC
- ZINC000014880434
- PDBe Ligand
- C15
- PDB Entries
- 1gzr/1 gzy/1 gzz/1h02/1x9p/1x9t/2vz2/2xcg/2xfn/2xfp… show 16 more
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
Pharmacoeconomics
- 制造商
-
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 0.000189 mg/mL ALOGPS logP 0.35 ALOGPS logP -0.011 Chemaxon logS -6.3 ALOGPS pKa (Strongest Acidic) -0.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 106.14 m3·mol-1 Chemaxon Polarizability 41.89 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 - 0.9689 Blood Brain Barrier + 0.8857 Caco-2 permeable - 0.5863 P-glycoprotein substrate Non-substrate 0.5304 P-glycoprotein inhibitor I Non-inhibitor 0.8405 P-glycoprotein inhibitor II Non-inhibitor 0.9826 Renal organic cation transporter Non-inhibitor 0.8548 CYP450 2C9 substrate Non-substrate 0.8505 CYP450 2D6 substrate Non-substrate 0.8052 CYP450 3A4 substrate Non-substrate 0.5149 CYP450 1A2 substrate Non-inhibitor 0.8291 CYP450 2C9 inhibitor Non-inhibitor 0.847 CYP450 2D6 inhibitor Non-inhibitor 0.8874 CYP450 2C19 inhibitor Non-inhibitor 0.7852 CYP450 3A4 inhibitor Non-inhibitor 0.9604 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9658 Ames test Non AMES toxic 0.6368 Carcinogenicity Carcinogens 0.7586 Biodegradation Ready biodegradable 0.9271 Rat acute toxicity 2.5833 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.7352 hERG inhibition (predictor II) Non-inhibitor 0.5525
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available
Targets
Build, predict & validate machine-learning models
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insights and accelerate drug research.
insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Integrin binding
- Specific Function
- The insulin-like growth factors, isolated from plasma, are structurally and functionally related to insulin but have a much higher growth-promoting activity. May be a physiological regulator of [1-...
- Gene Name
- IGF1
- Uniprot ID
- P05019
- Uniprot Name
- Insulin-like growth factor I
- 分子量
- 21841.02 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Primary amine oxidase activity
- Specific Function
- Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral...
- Gene Name
- MAOB
- Uniprot ID
- P27338
- Uniprot Name
- Amine oxidase [flavin-containing] B
- 分子量
- 58762.475 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]
- Kind
- Protein
- Organism
- HAdV-2
- Pharmacological action
-
Unknown
- General Function
- Structural molecule activity
- Specific Function
- Major capsid protein that self-associates to form penton base pentamers, each in the shape of a pentagon, situated at the 12 vertices of the pseudo T=25 capsid. Involved in virus secondary attachme...
- Gene Name
- Not Available
- Uniprot ID
- P03276
- Uniprot Name
- Penton protein
- 分子量
- 63254.24 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 August 01, 2020 13:44