Identification
- Generic Name
- Dodecyl sulfate
- DrugBank Accession Number
- DB03967
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Dodecyl sulfate (DB03967)
- Weight
- Average: 266.397
Monoisotopic: 266.15518001 - Chemical Formula
- C12H26O4S
- Synonyms
- Dodecyl hydrogen sulfate
- Dodecylsulfuric acid
- Lauryl sulfate
- Lauryl sulfuric acid
- Lauryl sulphate
- Monododecyl hydrogen sulfate
- N-Dodecyl sulfate
- Sulfuric acid, monododecyl ester
- External IDs
- BRN 1710530
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULysozyme C Not Available Humans ULipid A palmitoyltransferase PagP Not Available Escherichia coli (strain K12) - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic sulfuric acids and derivatives
- Sub Class
- Sulfuric acid esters
- Direct Parent
- Sulfuric acid monoesters
- Alternative Parents
- Alkyl sulfates / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Alkyl sulfate / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Sulfate-ester / Sulfuric acid monoester
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- alkyl sulfate (CHEBI:45599)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- DIQ16UC154
- CAS number
- 151-41-7
- InChI Key
- MOTZDAYCYVMXPC-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)
- IUPAC Name
- (dodecyloxy)sulfonic acid
- SMILES
- CCCCCCCCCCCCOS(O)(=O)=O
References
- Synthesis Reference
Xinhua Wang, "2'-Propionate clarithromycin dodecyl sulfate and its preparation and pharmaceutical composition containing the same." U.S. Patent US20020037864, issued March 28, 2002.
US20020037864- General References
- Not Available
- External Links
- PDB Entries
- 1h0j / 3b6l / 3qqt / 3u90 / 4d87 / 4gny / 4ib8 / 4iba / 4qip / 7kot … show 1 more
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Treatment Allergic Reaction 1
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 0.0113 mg/mL ALOGPS logP 1.77 ALOGPS logP 4.42 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) -1.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.6 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 68.93 m3·mol-1 Chemaxon Polarizability 31.5 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 + 0.9406 Blood Brain Barrier + 0.9525 Caco-2 permeable - 0.6012 P-glycoprotein substrate Non-substrate 0.7254 P-glycoprotein inhibitor I Non-inhibitor 0.7654 P-glycoprotein inhibitor II Non-inhibitor 0.9757 Renal organic cation transporter Non-inhibitor 0.9101 CYP450 2C9 substrate Non-substrate 0.8409 CYP450 2D6 substrate Non-substrate 0.8488 CYP450 3A4 substrate Non-substrate 0.5649 CYP450 1A2 substrate Non-inhibitor 0.8415 CYP450 2C9 inhibitor Non-inhibitor 0.8494 CYP450 2D6 inhibitor Non-inhibitor 0.9019 CYP450 2C19 inhibitor Non-inhibitor 0.8269 CYP450 3A4 inhibitor Non-inhibitor 0.9805 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.926 Ames test Non AMES toxic 0.9133 Carcinogenicity Carcinogens 0.6724 Biodegradation Ready biodegradable 0.7562 Rat acute toxicity 2.2812 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6277 hERG inhibition (predictor II) Non-inhibitor 0.6966
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.4316683 predictedDarkChem Lite v0.1.0 [M-H]- 163.55049 predictedDeepCCS 1.0 (2019) [M+H]+ 167.57112 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.65022 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Lysozyme activity
- Specific Function
- Lysozymes have primarily a bacteriolytic function; those in tissues and body fluids are associated with the monocyte-macrophage system and enhance the activity of immunoagents.
- Gene Name
- LYZ
- Uniprot ID
- P61626
- Uniprot Name
- Lysozyme C
- Molecular Weight
- 16536.885 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
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- O-palmitoyltransferase activity
- Specific Function
- PagP is required both for biosynthesis of hepta-acylated lipid A species containing palmitate and for resistance to cationic antimicrobial peptides (CAMPs). It catalyzes the transfer of a palmitate...
- Gene Name
- pagP
- Uniprot ID
- P37001
- Uniprot Name
- Lipid A palmitoyltransferase PagP
- Molecular Weight
- 21769.475 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52