1-Deoxy-1-Thio-Heptaethylene Glycol

Identification

Name
1-Deoxy-1-Thio-Heptaethylene Glycol
Accession Number
DB02404  (EXPT02540)
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: 342.449
Monoisotopic: 342.171224004
Chemical Formula
C14H30O7S
InChI Key
ACMBXVJDKVNCGH-UHFFFAOYSA-N
InChI
InChI=1S/C14H30O7S/c15-1-2-16-3-4-17-5-6-18-7-8-19-9-10-20-11-12-21-13-14-22/h15,22H,1-14H2
IUPAC Name
20-sulfanyl-3,6,9,12,15,18-hexaoxaicosan-1-ol
SMILES
OCCOCCOCCOCCOCCOCCOCCS

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAcetylcholinesteraseNot AvailableHuman
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
446506
PubChem Substance
46508454
ChemSpider
393840
HET
PE7
PDB Entries
1jjb / 4ewt / 5cey

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 Solubility0.172 mg/mLALOGPS
logP0.18ALOGPS
logP-0.4ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)9.97ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.61 Å2ChemAxon
Rotatable Bond Count19ChemAxon
Refractivity87 m3·mol-1ChemAxon
Polarizability40.13 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8836
Blood Brain Barrier+0.7317
Caco-2 permeable-0.6023
P-glycoprotein substrateNon-substrate0.5878
P-glycoprotein inhibitor INon-inhibitor0.858
P-glycoprotein inhibitor IINon-inhibitor0.6728
Renal organic cation transporterNon-inhibitor0.8701
CYP450 2C9 substrateNon-substrate0.8519
CYP450 2D6 substrateNon-substrate0.8639
CYP450 3A4 substrateNon-substrate0.7405
CYP450 1A2 substrateNon-inhibitor0.9347
CYP450 2C9 inhibitorNon-inhibitor0.8972
CYP450 2D6 inhibitorNon-inhibitor0.9593
CYP450 2C19 inhibitorNon-inhibitor0.8874
CYP450 3A4 inhibitorNon-inhibitor0.9386
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9218
Ames testNon AMES toxic0.8163
CarcinogenicityNon-carcinogens0.753
BiodegradationNot ready biodegradable0.8178
Rat acute toxicity1.2924 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8769
hERG inhibition (predictor II)Non-inhibitor0.82
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 polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Polyethylene glycols
Alternative Parents
Alkylthiols / Primary alcohols / Hydrocarbon derivatives
Substituents
Polyethylene glycol / Alkylthiol / Hydrocarbon derivative / Primary alcohol / Organosulfur compound / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Serine hydrolase activity
Specific Function
Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. Role in neuronal apoptosis.
Gene Name
ACHE
Uniprot ID
P22303
Uniprot Name
Acetylcholinesterase
Molecular Weight
67795.525 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 December 01, 2017 14:57