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

Identification

Name
3,6,9,12,15,18-HEXAOXAICOSANE
Accession Number
DB06867
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 294.3844
Monoisotopic: 294.204238692
Chemical Formula
C14H30O6
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPeptidyl-prolyl cis-trans isomerase NIMA-interacting 1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
90206
PubChem Substance
99443338
ChemSpider
81438
ChEBI
39576
HET
16P
PDB Entries
2q5a / 4e3x / 4yyv

Clinical Trials

Clinical Trials
Not Available

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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Dialkyl ether / Hydrocarbon derivative / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
polyether (CHEBI:39576)

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:17 / Updated on December 01, 2017 15:42