1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE

General Information

Mainterm1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE
CAS Reg.No.(or other ID)17455-13-9
Regnum 177.2400

From www.fda.gov

Computed Descriptors

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2D Structure
CID28557
IUPAC Name1,4,7,10,13,16-hexaoxacyclooctadecane
InChIInChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2
InChI KeyXEZNGIUYQVAUSS-UHFFFAOYSA-N
Canonical SMILESC1COCCOCCOCCOCCOCCO1
Molecular FormulaC12H24O6
Wikipedia18-crown-6

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight264.318
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Complexity108.0
CACTVS Substructure Key Fingerprint A A A D c e B w O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A A A C g g A I A A A A A B A A A A A A A A A A A A A A A A A A A A A A A A A A B A A A A A A A C A A A A A A A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area55.4
Monoisotopic Mass264.157
Exact Mass264.157
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count18
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9583
Human Intestinal AbsorptionHIA+0.9662
Caco-2 PermeabilityCaco2+0.5466
P-glycoprotein SubstrateNon-substrate0.6822
P-glycoprotein InhibitorNon-inhibitor0.9357
Non-inhibitor0.9823
Renal Organic Cation TransporterNon-inhibitor0.8345
Distribution
Subcellular localizationMitochondria0.6027
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8956
CYP450 2D6 SubstrateNon-substrate0.8496
CYP450 3A4 SubstrateNon-substrate0.7385
CYP450 1A2 InhibitorNon-inhibitor0.9047
CYP450 2C9 InhibitorNon-inhibitor0.8994
CYP450 2D6 InhibitorNon-inhibitor0.9597
CYP450 2C19 InhibitorNon-inhibitor0.8978
CYP450 3A4 InhibitorNon-inhibitor0.9812
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9589
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8574
Non-inhibitor0.9475
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.8461
Fish ToxicityLow FHMT0.9550
Tetrahymena Pyriformis ToxicityHigh TPT0.6196
Honey Bee ToxicityHigh HBT0.6367
BiodegradationNot ready biodegradable0.5070
Acute Oral ToxicityIII0.8135
Carcinogenicity (Three-class)Non-required0.4475

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-0.6245LogS
Caco-2 Permeability1.0998LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.2253LD50, mol/kg
Fish Toxicity3.6048pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.8734pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassEthers
Intermediate Tree NodesNot available
Direct ParentDialkyl ethers
Alternative Parents
Molecular FrameworkAliphatic heteromonocyclic compounds
SubstituentsOxacycle - Organoheterocyclic compound - Dialkyl ether - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
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.

From ClassyFire