N-Octyl-2-Hydroxyethyl Sulfoxide

Identification

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Name
N-Octyl-2-Hydroxyethyl Sulfoxide
Accession Number
DB02415  (EXPT02420)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 206.345
Monoisotopic: 206.134050638
Chemical Formula
C10H22O2S
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UFerrichrome-iron receptorNot AvailableEscherichia coli (strain K12)
UColicin I receptorNot AvailableEscherichia coli (strain K12)
UOuter membrane porin CNot AvailableEscherichia coli
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

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9543425
PubChem Substance
46508952
ChemSpider
7822392
HET
OES
PDB Entries
1by3 / 1by5 / 2hdf / 2xe2 / 2xe5

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility2.3 mg/mLALOGPS
logP2.25ALOGPS
logP1.31ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)15.18ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity59.35 m3·mol-1ChemAxon
Polarizability25.55 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9529
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.6482
P-glycoprotein inhibitor INon-inhibitor0.7969
P-glycoprotein inhibitor IINon-inhibitor0.988
Renal organic cation transporterNon-inhibitor0.8708
CYP450 2C9 substrateNon-substrate0.7984
CYP450 2D6 substrateNon-substrate0.824
CYP450 3A4 substrateNon-substrate0.6644
CYP450 1A2 substrateNon-inhibitor0.8316
CYP450 2C9 inhibitorNon-inhibitor0.8308
CYP450 2D6 inhibitorNon-inhibitor0.8612
CYP450 2C19 inhibitorNon-inhibitor0.7787
CYP450 3A4 inhibitorNon-inhibitor0.852
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.942
Ames testNon AMES toxic0.8119
CarcinogenicityCarcinogens 0.5657
BiodegradationReady biodegradable0.5659
Rat acute toxicity1.4464 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5908
hERG inhibition (predictor II)Non-inhibitor0.7587
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Alternative Parents
Sulfinyl compounds / Primary alcohols / Organic oxides / Hydrocarbon derivatives
Substituents
Sulfoxide / Sulfinyl compound / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Primary alcohol / Organooxygen compound / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

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
Molecular Weight
82181.75 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]
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
Molecular Weight
73895.2 Da
References
  1. 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. [PubMed:10592235]
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
Molecular Weight
40311.865 Da
References
  1. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:34