NAV

2-(2-{2-[2-(2-Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol

Identification

Generic Name
2-(2-{2-[2-(2-Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol
DrugBank Accession Number
DB02042
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 252.3047
Monoisotopic: 252.1572885
Chemical Formula
C11H24O6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UActVA 6 proteinNot AvailableStreptomyces coelicolor
UmRNA interferase EndoANot AvailableBacillus subtilis (strain 168)
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 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
Primary alcohols / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / 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
SLNYBUIEAMRFSZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3
IUPAC Name
2,5,8,11,14-pentaoxahexadecan-16-ol
SMILES
COCCOCCOCCOCCOCCO

References

General References
Not Available
PubChem Compound
90255
PubChem Substance
46507262
ChemSpider
81480
ChEMBL
CHEMBL1229767
ZINC
ZINC000005210101
PDBe Ligand
1PG
PDB Entries
1d7b / 1d7c / 1d7d / 1e0b / 1i4f / 1n5s / 1ne8 / 1pin / 1pl3 / 1up0 …
show 78 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 Solubility4.22 mg/mLALOGPS
logP-0.42ALOGPS
logP-0.75Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)15.12Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area66.38 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity63.48 m3·mol-1Chemaxon
Polarizability29.33 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9274
Blood Brain Barrier+0.9105
Caco-2 permeable+0.5732
P-glycoprotein substrateSubstrate0.5535
P-glycoprotein inhibitor INon-inhibitor0.783
P-glycoprotein inhibitor IINon-inhibitor0.7193
Renal organic cation transporterNon-inhibitor0.828
CYP450 2C9 substrateNon-substrate0.7857
CYP450 2D6 substrateNon-substrate0.8293
CYP450 3A4 substrateNon-substrate0.6551
CYP450 1A2 substrateNon-inhibitor0.9272
CYP450 2C9 inhibitorNon-inhibitor0.9134
CYP450 2D6 inhibitorNon-inhibitor0.9653
CYP450 2C19 inhibitorNon-inhibitor0.9027
CYP450 3A4 inhibitorNon-inhibitor0.9669
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9838
Ames testNon AMES toxic0.8993
CarcinogenicityNon-carcinogens0.7648
BiodegradationReady biodegradable0.7562
Rat acute toxicity1.1820 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8542
hERG inhibition (predictor II)Non-inhibitor0.8125
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fs-9400000000-b26568cf8668f62ec84b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9400000000-23934b78f27b4b10985a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-9200000000-6da4e5349c31b1e332fc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0592-9100000000-6a48bd48f496fbac3cf1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9300000000-645bf49c05c70a93267b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-9100000000-2734ecc86e6e3fc1d974
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]-150.7820935
predicted
DarkChem Lite v0.1.0
[M-H]-174.1007416
predicted
DarkChem Lite v0.1.0
[M-H]-148.95323
predicted
DeepCCS 1.0 (2019)
[M+H]+149.7498308
predicted
DarkChem Lite v0.1.0
[M+H]+173.5832416
predicted
DarkChem Lite v0.1.0
[M+H]+152.97318
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.6590377
predicted
DarkChem Lite v0.1.0
[M+Na]+162.16823
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. ActVA 6 protein
Kind
Protein
Organism
Streptomyces coelicolor
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
actVA 6
Uniprot ID
Q53908
Uniprot Name
ActVA 6 protein
Molecular Weight
12099.61 Da
Details2. mRNA interferase EndoA
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Rna binding
Specific Function
Toxic component of a type II toxin-antitoxin (TA) module. Specific for 5'-UACAU-3' sequences, cleaving after the first U (PubMed:21763692). Yields cleavage products with 3' phosphate and 5' hydroxy...
Gene Name
ndoA
Uniprot ID
P96622
Uniprot Name
Endoribonuclease EndoA
Molecular Weight
12977.845 Da

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52