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Identification
Name3,6,9,12,15,18-HEXAOXAICOSANE
Accession NumberDB06867
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 294.3844
Monoisotopic: 294.204238692
Chemical FormulaC14H30O6
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassEthers
Sub ClassDialkyl ethers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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 the proteins (PubMed:21497122, PubMed:22033920). Displays a preference for an acidic residue N-terminal to the isomerized proline bond. Regulates mitosis presumably by interacting with NIMA and attenua...
Gene Name:
PIN1
Uniprot ID:
Q13526
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 ]
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Drug created on September 15, 2010 15:17 / Updated on September 16, 2013 18:04