NAV

Pentaglyme

Identification

Generic Name
Pentaglyme
DrugBank Accession Number
DB02580
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 266.3312
Monoisotopic: 266.172938564
Chemical Formula
C12H26O6
Synonyms
  • pentaethyleneglycol dimethyl ether
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProfilin-2Not AvailableHumans
URestriction endonuclease R.BpuJINot AvailableBacillus pumilus
UEight-heme nitrite reductaseNot AvailableThioalkalivibrio nitratireducens
UUncharacterized proteinNot AvailableStreptomyces avermitilis (strain ATCC 31267 / DSM 46492 / JCM 5070 / NCIMB 12804 / NRRL 8165 / MA-4680)
USensor cyclic diguanylate phosphodiesterase, GAF and GAF domain-containingNot AvailableGeobacter sulfurreducens (strain ATCC 51573 / DSM 12127 / PCA)
UPutative uncharacterized proteinNot AvailableAcidithiobacillus ferrooxidans (strain ATCC 23270 / DSM 14882 / NCIB 8455)
U2,3-bisphosphoglycerate-dependent phosphoglycerate mutaseNot AvailableBurkholderia pseudomallei (strain 1710b)
UAdenylosuccinate synthetaseNot AvailableYersinia pestis
UHypothetical cytosolic proteinNot AvailableSyntrophus aciditrophicus (strain SB)
UEDD domain protein, DegV familyNot AvailableRuminococcus gnavus ATCC 29149
UUncharacterized proteinNot AvailableVibrio parahaemolyticus serotype O3:K6 (strain RIMD 2210633)
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:44934)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
1191-87-3
InChI Key
DMDPGPKXQDIQQG-UHFFFAOYSA-N
InChI
InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3
IUPAC Name
2,5,8,11,14,17-hexaoxaoctadecane
SMILES
COCCOCCOCCOCCOCCOC

References

General References
Not Available
PubChem Compound
70931
PubChem Substance
46506612
ChemSpider
64093
ChEBI
44934
ZINC
ZINC000004530388
PDBe Ligand
PG6
PDB Entries
1d1j / 1zrt / 2vla / 2zo5 / 3cnx / 3d1i / 3eea / 3eo4 / 3f29 / 3fo3 …
show 80 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 Solubility2.13 mg/mLALOGPS
logP-0.12ALOGPS
logP-0.11Chemaxon
logS-2.1ALOGPS
pKa (Strongest Basic)-3.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area55.38 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity68.23 m3·mol-1Chemaxon
Polarizability31.57 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9707
Blood Brain Barrier+0.9606
Caco-2 permeable+0.6577
P-glycoprotein substrateNon-substrate0.5436
P-glycoprotein inhibitor INon-inhibitor0.8095
P-glycoprotein inhibitor IINon-inhibitor0.7785
Renal organic cation transporterNon-inhibitor0.8048
CYP450 2C9 substrateNon-substrate0.8731
CYP450 2D6 substrateNon-substrate0.8201
CYP450 3A4 substrateNon-substrate0.5939
CYP450 1A2 substrateNon-inhibitor0.9155
CYP450 2C9 inhibitorNon-inhibitor0.934
CYP450 2D6 inhibitorNon-inhibitor0.964
CYP450 2C19 inhibitorNon-inhibitor0.9197
CYP450 3A4 inhibitorNon-inhibitor0.9779
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9623
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.6174
BiodegradationReady biodegradable0.5317
Rat acute toxicity1.6041 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8506
hERG inhibition (predictor II)Non-inhibitor0.8749
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-MSsplash10-0012-7910000000-6b3e5666eb56d7bc8f30
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ldi-5910000000-3f120105942810580ef6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-2920000000-50fbd2c96de5683e9be1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05p2-9500000000-2678589d4425c4e2f8d3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5a-2920000000-e0d266e0b11abf589003
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0592-9200000000-7eacbe8ba30b996558be
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5a-3900000000-c7104ecc865968c74454
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]-179.6632379
predicted
DarkChem Lite v0.1.0
[M-H]-153.64574
predicted
DeepCCS 1.0 (2019)
[M+H]+178.3002379
predicted
DarkChem Lite v0.1.0
[M+H]+157.65433
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.0806
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Profilin-2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Phosphatidylinositol-4,5-bisphosphate binding
Specific Function
Binds to actin and affects the structure of the cytoskeleton. At high concentrations, profilin prevents the polymerization of actin, whereas it enhances it at low concentrations. By binding to PIP2...
Gene Name
PFN2
Uniprot ID
P35080
Uniprot Name
Profilin-2
Molecular Weight
15046.155 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. Restriction endonuclease R.BpuJI
Kind
Protein
Organism
Bacillus pumilus
Pharmacological action
Unknown
General Function
Endonuclease activity
Specific Function
Not Available
Gene Name
bpuJIR
Uniprot ID
A3FMN7
Uniprot Name
Restriction endonuclease R.BpuJI
Molecular Weight
53892.665 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. Eight-heme nitrite reductase
Kind
Protein
Organism
Thioalkalivibrio nitratireducens
Pharmacological action
Unknown
General Function
Nitrite reductase (cytochrome, ammonia-forming) activity
Specific Function
Catalyzes the reduction of nitrite to ammonia, consuming six electrons in the process (PubMed:16500161, PubMed:22281743). Has very low activity toward hydroxylamine (PubMed:16500161). Has even lowe...
Gene Name
nir
Uniprot ID
L0DSL2
Uniprot Name
Cytochrome c-552
Molecular Weight
62344.36 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]
Details4. Uncharacterized protein
Kind
Protein
Organism
Streptomyces avermitilis (strain ATCC 31267 / DSM 46492 / JCM 5070 / NCIMB 12804 / NRRL 8165 / MA-4680)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q82EE4
Uniprot Name
Uncharacterized protein
Molecular Weight
18159.85 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]
Details5. Sensor cyclic diguanylate phosphodiesterase, GAF and GAF domain-containing
Kind
Protein
Organism
Geobacter sulfurreducens (strain ATCC 51573 / DSM 12127 / PCA)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q74EF5
Uniprot Name
Sensor cyclic diguanylate phosphodiesterase, GAF and GAF domain-containing
Molecular Weight
60196.125 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]
Details6. Putative uncharacterized protein
Kind
Protein
Organism
Acidithiobacillus ferrooxidans (strain ATCC 23270 / DSM 14882 / NCIB 8455)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
B7JA91
Uniprot Name
Uncharacterized protein
Molecular Weight
17701.5 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]
Details7. 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase
Kind
Protein
Organism
Burkholderia pseudomallei (strain 1710b)
Pharmacological action
Unknown
General Function
2,3-bisphosphoglycerate-dependent phosphoglycerate mutase activity
Specific Function
Catalyzes the interconversion of 2-phosphoglycerate and 3-phosphoglycerate.
Gene Name
gpmA
Uniprot ID
Q3JWH7
Uniprot Name
2,3-bisphosphoglycerate-dependent phosphoglycerate mutase
Molecular Weight
27892.46 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]
Details8. Adenylosuccinate synthetase
Kind
Protein
Organism
Yersinia pestis
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Plays an important role in the de novo pathway of purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP.
Gene Name
purA
Uniprot ID
Q8ZIV7
Uniprot Name
Adenylosuccinate synthetase
Molecular Weight
47277.655 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]
Details9. Hypothetical cytosolic protein
Kind
Protein
Organism
Syntrophus aciditrophicus (strain SB)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q2LU76
Uniprot Name
Hypothetical cytosolic protein
Molecular Weight
17243.45 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]
Details10. EDD domain protein, DegV family
Kind
Protein
Organism
Ruminococcus gnavus ATCC 29149
Pharmacological action
Unknown
General Function
Lipid binding
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
A7B6P0
Uniprot Name
EDD domain protein, DegV family
Molecular Weight
37134.205 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]
Details11. Uncharacterized protein
Kind
Protein
Organism
Vibrio parahaemolyticus serotype O3:K6 (strain RIMD 2210633)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q87MW5
Uniprot Name
Uncharacterized protein
Molecular Weight
24061.53 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 August 01, 2020 13:43