Identification
- Generic Name
- 3,6,9,12,15-Pentaoxaheptadecane
- DrugBank Accession Number
- DB02343
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3,6,9,12,15-Pentaoxaheptadecane (DB02343)
- Weight
- Average: 250.3318
Monoisotopic: 250.178023942 - Chemical Formula
- C12H26O5
- 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 UGlutamate racemase Not Available Listeria monocytogenes serovar 1/2a (strain ATCC BAA-679 / EGD-e) UAcetylcholinesterase Not Available Humans UKynureninase Not Available Pseudomonas fluorescens - 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 dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Ethers
- Direct Parent
- Dialkyl ethers
- Alternative Parents
- Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Dialkyl ether / Hydrocarbon derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- polyether (CHEBI:44751)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- XO8API468S
- CAS number
- 4353-28-0
- InChI Key
- HYDWALOBQJFOMS-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3
- IUPAC Name
- 3,6,9,12,15-pentaoxaheptadecane
- SMILES
- CCOCCOCCOCCOCCOCC
References
- General References
- Not Available
- External Links
- PDB Entries
- 1qz9 / 2gyv / 4b84 / 4guk / 4ru0 / 5jdm / 5jmn / 5ohi / 6ekp / 6fj1 … show 4 more
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 1.35 mg/mL ALOGPS logP 0.3 ALOGPS logP 0.65 Chemaxon logS -2.3 ALOGPS pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 46.15 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 66.68 m3·mol-1 Chemaxon Polarizability 30.5 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 + 0.9854 Blood Brain Barrier + 0.9506 Caco-2 permeable + 0.6368 P-glycoprotein substrate Non-substrate 0.5216 P-glycoprotein inhibitor I Non-inhibitor 0.7499 P-glycoprotein inhibitor II Non-inhibitor 0.8807 Renal organic cation transporter Non-inhibitor 0.839 CYP450 2C9 substrate Non-substrate 0.8868 CYP450 2D6 substrate Non-substrate 0.8498 CYP450 3A4 substrate Non-substrate 0.6059 CYP450 1A2 substrate Non-inhibitor 0.8745 CYP450 2C9 inhibitor Non-inhibitor 0.912 CYP450 2D6 inhibitor Non-inhibitor 0.9306 CYP450 2C19 inhibitor Non-inhibitor 0.9159 CYP450 3A4 inhibitor Non-inhibitor 0.9582 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8884 Ames test Non AMES toxic 0.667 Carcinogenicity Non-carcinogens 0.5169 Biodegradation Ready biodegradable 0.6073 Rat acute toxicity 1.7786 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8626 hERG inhibition (predictor II) Non-inhibitor 0.7698
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
- Listeria monocytogenes serovar 1/2a (strain ATCC BAA-679 / EGD-e)
- Pharmacological action
- Unknown
- General Function
- Glutamate racemase activity
- Specific Function
- Provides the (R)-glutamate required for cell wall biosynthesis.
- Gene Name
- murI
- Uniprot ID
- Q8Y7N7
- Uniprot Name
- Glutamate racemase
- Molecular Weight
- 29159.505 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
- 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]
- Kind
- Protein
- Organism
- Pseudomonas fluorescens
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Catalyzes the cleavage of L-kynurenine (L-Kyn) and L-3-hydroxykynurenine (L-3OHKyn) into anthranilic acid (AA) and 3-hydroxyanthranilic acid (3-OHAA), respectively.
- Gene Name
- kynU
- Uniprot ID
- P83788
- Uniprot Name
- Kynureninase
- Molecular Weight
- 45904.725 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 13:15