POLYOXYETHYLATED (MIN. 3 MOLS) CETYL ALCOHOL

General Information

MaintermPOLYOXYETHYLATED (MIN. 3 MOLS) CETYL ALCOHOL
CAS Reg.No.(or other ID)9004-95-9
Regnum 176.200

From www.fda.gov

Computed Descriptors

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2D Structure
CID2724259
IUPAC Name2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
InChIInChI=1S/C56H114O21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-58-19-21-60-23-25-62-27-29-64-31-33-66-35-37-68-39-41-70-43-45-72-47-49-74-51-53-76-55-56-77-54-52-75-50-48-73-46-44-71-42-40-69-38-36-67-34-32-65-30-28-63-26-24-61-22-20-59-18-16-57/h57H,2-56H2,1H3
InChI KeyNLMKTBGFQGKQEV-UHFFFAOYSA-N
Canonical SMILESCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Molecular FormulaC56H114O21

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight1123.507
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count21
Rotatable Bond Count74
Complexity999.0
CACTVS Substructure Key Fingerprint A A A D c f B 8 P g 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 C A A A C A C g g A I C A A A A B g 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 E A I A A A A C A A A E A A A D A A G A w K 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 Area205.0
Monoisotopic Mass1122.785
Exact Mass1122.785
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count77
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+0.9014
Human Intestinal AbsorptionHIA+0.9772
Caco-2 PermeabilityCaco2+0.5845
P-glycoprotein SubstrateSubstrate0.5920
P-glycoprotein InhibitorNon-inhibitor0.7049
Non-inhibitor0.7792
Renal Organic Cation TransporterNon-inhibitor0.8692
Distribution
Subcellular localizationLysosome0.5214
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8110
CYP450 2D6 SubstrateNon-substrate0.8399
CYP450 3A4 SubstrateNon-substrate0.6560
CYP450 1A2 InhibitorNon-inhibitor0.8827
CYP450 2C9 InhibitorNon-inhibitor0.9012
CYP450 2D6 InhibitorNon-inhibitor0.9422
CYP450 2C19 InhibitorNon-inhibitor0.8825
CYP450 3A4 InhibitorNon-inhibitor0.8600
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9575
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8785
Non-inhibitor0.6575
AMES ToxicityNon AMES toxic0.9517
CarcinogensNon-carcinogens0.6604
Fish ToxicityHigh FHMT0.6073
Tetrahymena Pyriformis ToxicityHigh TPT0.6318
Honey Bee ToxicityHigh HBT0.6490
BiodegradationReady biodegradable0.8465
Acute Oral ToxicityIII0.7253
Carcinogenicity (Three-class)Non-required0.7455

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.6314LogS
Caco-2 Permeability0.6972LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.7143LD50, mol/kg
Fish Toxicity3.4021pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1744pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassEthers
Intermediate Tree NodesDialkyl ethers
Direct ParentPolyethylene glycols
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsPolyethylene glycol - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
DescriptionThis 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).

From ClassyFire