NAV

3,6,9,12,15,18-HEXAOXAICOSANE

Identification

Generic Name
3,6,9,12,15,18-HEXAOXAICOSANE
DrugBank Accession Number
DB06867
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 294.3844
Monoisotopic: 294.204238692
Chemical Formula
C14H30O6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPeptidyl-prolyl cis-trans isomerase NIMA-interacting 1Not AvailableHumans
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:39576)
Affected organisms
Not Available

Chemical Identifiers

UNII
72DU7F2YXZ
CAS number
Not Available
InChI Key
IXFAFGFZFQHRLB-UHFFFAOYSA-N
InChI
InChI=1S/C14H30O6/c1-3-15-5-7-17-9-11-19-13-14-20-12-10-18-8-6-16-4-2/h3-14H2,1-2H3
IUPAC Name
3,6,9,12,15,18-hexaoxaicosane
SMILES
CCOCCOCCOCCOCCOCCOCC

References

General References
Not Available
PubChem Compound
90206
PubChem Substance
99443338
ChemSpider
81438
ChEBI
39576
PDBe Ligand
16P
PDB Entries
2q5a / 4e3x / 4yyv / 6mpz / 6zee / 6zeg

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 Solubility0.62 mg/mLALOGPS
logP0.48ALOGPS
logP0.6Chemaxon
logS-2.7ALOGPS
pKa (Strongest Basic)-3.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area55.38 Å2Chemaxon
Rotatable Bond Count17Chemaxon
Refractivity77.73 m3·mol-1Chemaxon
Polarizability35.87 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-MSsplash10-0pbd-5930000000-978b6f6907f371e0938b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-066s-2950000000-ab77bdd7e7d2a7c8e9d0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002g-6980000000-86a85e7be14cce14b492
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ys-6940000000-e54806dee479038f4d5c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-3920000000-d0cfe98bc9dc8b1ae982
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-9200000000-4883db17b56f6519c9c8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0532-2900000000-3d6027651ee6a442aeb0
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]-192.1404504
predicted
DarkChem Lite v0.1.0
[M-H]-162.22212
predicted
DeepCCS 1.0 (2019)
[M+H]+191.5447504
predicted
DarkChem Lite v0.1.0
[M+H]+165.18376
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.0047504
predicted
DarkChem Lite v0.1.0
[M+Na]+174.34123
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Phosphothreonine binding
Specific Function
Peptidyl-prolyl cis/trans isomerase (PPIase) that binds to and isomerizes specific phosphorylated Ser/Thr-Pro (pSer/Thr-Pro) motifs in a subset of proteins, resulting in conformational changes in t...
Gene Name
PIN1
Uniprot ID
Q13526
Uniprot Name
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Molecular Weight
18243.13 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 September 15, 2010 21:17 / Updated at June 12, 2020 16:52