NAV

3,6,9,12,15-Pentaoxaheptadecane

Identification

Generic Name
3,6,9,12,15-Pentaoxaheptadecane
DrugBank Accession Number
DB02343
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 250.3318
Monoisotopic: 250.178023942
Chemical Formula
C12H26O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlutamate racemaseNot AvailableListeria monocytogenes serovar 1/2a (strain ATCC BAA-679 / EGD-e)
UAcetylcholinesteraseNot AvailableHumans
UKynureninaseNot AvailablePseudomonas 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
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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
PubChem Compound
78057
PubChem Substance
46509043
ChemSpider
70436
ChEBI
44751
ZINC
ZINC000005650744
PDBe Ligand
P3G
PDB Entries
1qz9 / 2gyv / 4b84 / 4guk / 4ru0 / 5jdm / 5jmn / 5ohi / 6ekp / 6fj1 …
show 4 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility1.35 mg/mLALOGPS
logP0.3ALOGPS
logP0.65Chemaxon
logS-2.3ALOGPS
pKa (Strongest Basic)-3.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area46.15 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity66.68 m3·mol-1Chemaxon
Polarizability30.5 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9854
Blood Brain Barrier+0.9506
Caco-2 permeable+0.6368
P-glycoprotein substrateNon-substrate0.5216
P-glycoprotein inhibitor INon-inhibitor0.7499
P-glycoprotein inhibitor IINon-inhibitor0.8807
Renal organic cation transporterNon-inhibitor0.839
CYP450 2C9 substrateNon-substrate0.8868
CYP450 2D6 substrateNon-substrate0.8498
CYP450 3A4 substrateNon-substrate0.6059
CYP450 1A2 substrateNon-inhibitor0.8745
CYP450 2C9 inhibitorNon-inhibitor0.912
CYP450 2D6 inhibitorNon-inhibitor0.9306
CYP450 2C19 inhibitorNon-inhibitor0.9159
CYP450 3A4 inhibitorNon-inhibitor0.9582
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8884
Ames testNon AMES toxic0.667
CarcinogenicityNon-carcinogens0.5169
BiodegradationReady biodegradable0.6073
Rat acute toxicity1.7786 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8626
hERG inhibition (predictor II)Non-inhibitor0.7698
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-MSsplash10-0q4j-6910000000-1fb67e4aba1947317798
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01b9-6940000000-8f861245cb38a73db8ad
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4j-7930000000-7d1c173a4b22b8f4119b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0229-9300000000-e604a9937d2d9bd1c58b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4u-6900000000-4bc93a7413726fb650d4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-9000000000-10d99615f28b66cb0bca
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bti-9500000000-355d8020cc3cd8ca05a4
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-178.3968195
predicted
DarkChem Lite v0.1.0
[M-H]-178.0477195
predicted
DarkChem Lite v0.1.0
[M-H]-154.74303
predicted
DeepCCS 1.0 (2019)
[M+H]+177.4458195
predicted
DarkChem Lite v0.1.0
[M+H]+178.2921195
predicted
DarkChem Lite v0.1.0
[M+H]+158.41368
predicted
DeepCCS 1.0 (2019)
[M+Na]+178.5188195
predicted
DarkChem Lite v0.1.0
[M+Na]+178.4717195
predicted
DarkChem Lite v0.1.0
[M+Na]+167.74178
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Glutamate racemase
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
  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. [Article]
Details2. Acetylcholinesterase
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
  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. [Article]
Details3. Kynureninase
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
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15