Identification
- Generic Name
- 1-Deoxy-1-Thio-Heptaethylene Glycol
- DrugBank Accession Number
- DB02404
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-Deoxy-1-Thio-Heptaethylene Glycol (DB02404)
- Weight
- Average: 342.449
Monoisotopic: 342.171224004 - Chemical Formula
- C14H30O7S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith 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 on contraindications & 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 UAcetylcholinesterase Not Available Humans - 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/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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- Alcohol / Aliphatic acyclic compound / Alkylthiol / Hydrocarbon derivative / Organosulfur compound / Polyethylene glycol / Primary alcohol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446506
- PubChem Substance
- 46508454
- ChemSpider
- 393840
- ZINC
- ZINC000005828797
- PDBe Ligand
- PE7
- PDB Entries
- 1jjb / 4ewt / 5cey / 6kdy
Clinical Trials
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 0.172 mg/mL ALOGPS logP 0.18 ALOGPS logP -0.4 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 9.97 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.61 Å2 Chemaxon Rotatable Bond Count 19 Chemaxon Refractivity 87 m3·mol-1 Chemaxon Polarizability 40.13 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 + 0.8836 Blood Brain Barrier + 0.7317 Caco-2 permeable - 0.6023 P-glycoprotein substrate Non-substrate 0.5878 P-glycoprotein inhibitor I Non-inhibitor 0.858 P-glycoprotein inhibitor II Non-inhibitor 0.6728 Renal organic cation transporter Non-inhibitor 0.8701 CYP450 2C9 substrate Non-substrate 0.8519 CYP450 2D6 substrate Non-substrate 0.8639 CYP450 3A4 substrate Non-substrate 0.7405 CYP450 1A2 substrate Non-inhibitor 0.9347 CYP450 2C9 inhibitor Non-inhibitor 0.8972 CYP450 2D6 inhibitor Non-inhibitor 0.9593 CYP450 2C19 inhibitor Non-inhibitor 0.8874 CYP450 3A4 inhibitor Non-inhibitor 0.9386 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9218 Ames test Non AMES toxic 0.8163 Carcinogenicity Non-carcinogens 0.753 Biodegradation Not ready biodegradable 0.8178 Rat acute toxicity 1.2924 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8769 hERG inhibition (predictor II) Non-inhibitor 0.82
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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- Kind
- Protein
- Organism
- Humans
- 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
- 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