Identification
- Generic Name
- N-Octyl-2-Hydroxyethyl Sulfoxide
- DrugBank Accession Number
- DB02415
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for N-Octyl-2-Hydroxyethyl Sulfoxide (DB02415)
- Weight
-
Average: 206.345
Monoisotopic: 206.134050638 - Chemical Formula
- C10H22O2S
- 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 UColicin I receptor Not Available Escherichia coli (strain K12) UOuter membrane porin C Not Available Escherichia coli UFerrichrome-iron receptor 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.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
-
Not Available
- Chemical TaxonomyProvided byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as sulfoxides. These are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
- Kingdom
- Organic compounds
- Super Class
- Organosulfur compounds
- Class
- Sulfoxides
- Sub Class
- Not Available
- Direct Parent
- Sulfoxides
- 选择父母
- Sulfinyl compounds/Primary alcohols/Organic oxides/Hydrocarbon derivatives
- Substituents
- Alcohol/Aliphatic acyclic compound/Hydrocarbon derivative/Organic oxide/Organic oxygen compound/Organooxygen compound/Primary alcohol/Sulfinyl compound/Sulfoxide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IRJUEMKMQDEOTQ-CYBMUJFWSA-N
- InChI
-
InChI=1S/C10H22O2S/c1-2-3-4-5-6-7-9-13(12)10-8-11/h11H,2-10H2,1H3/t13-/m1/s1
- IUPAC Name
-
2-[(R)-octane-1-sulfinyl]ethan-1-ol
- SMILES
-
CCCCCCCC[S@@](=O)CCO
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 9543425
- PubChem Substance
- 46508952
- ChemSpider
- 7822392
- ZINC
- ZINC000014880337
- PDBe Ligand
- OES
- PDB Entries
- 1by3/1by5/2hdf/2xe2/2xe5
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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 2.3 mg/mL ALOGPS logP 2.25 ALOGPS logP 1.31 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 15.18 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 59.35 m3·mol-1 Chemaxon Polarizability 25.55 Å3 Chemaxon Number of Rings 0 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 + 1.0 Blood Brain Barrier + 0.9529 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.6482 P-glycoprotein inhibitor I Non-inhibitor 0.7969 P-glycoprotein inhibitor II Non-inhibitor 0.988 Renal organic cation transporter Non-inhibitor 0.8708 CYP450 2C9 substrate Non-substrate 0.7984 CYP450 2D6 substrate Non-substrate 0.824 CYP450 3A4 substrate Non-substrate 0.6644 CYP450 1A2 substrate Non-inhibitor 0.8316 CYP450 2C9 inhibitor Non-inhibitor 0.8308 CYP450 2D6 inhibitor Non-inhibitor 0.8612 CYP450 2C19 inhibitor Non-inhibitor 0.7787 CYP450 3A4 inhibitor Non-inhibitor 0.852 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.942 Ames test Non AMES toxic 0.8119 Carcinogenicity Carcinogens 0.5657 Biodegradation Ready biodegradable 0.5659 Rat acute toxicity 1.4464 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5908 hERG inhibition (predictor II) Non-inhibitor 0.7587
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
Targets
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Use our structured and evidence-based datasets tounlock new
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
- Escherichia coli (strain K12)
- Pharmacological action
-
Unknown
- General Function
- Siderophore transmembrane transporter activity
- Specific Function
- Not yet known. Postulated to participate in iron transport. Outer membrane receptor for colicins IA and IB.
- Gene Name
- cirA
- Uniprot ID
- P17315
- Uniprot Name
- Colicin I receptor
- 分子量
- 73895.2 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
- Pharmacological action
-
Unknown
- General Function
- Porin activity
- Specific Function
- Not Available
- Gene Name
- ompC
- Uniprot ID
- Q9K597
- Uniprot Name
- Membrane protein
- 分子量
- 40311.865 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
- Virion binding
- Specific Function
- This receptor binds the ferrichrome-iron ligand. It interacts with the TonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor f...
- Gene Name
- fhuA
- Uniprot ID
- P06971
- Uniprot Name
- Ferrichrome-iron receptor
- 分子量
- 82181.75 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 July 02, 2020 13:16