CETOSTEARYL ALCOHOL

General Information

MaintermCETOSTEARYL ALCOHOL
CAS Reg.No.(or other ID)67762-27-0
Regnum 175.105

From www.fda.gov

Computed Descriptors

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2D Structure
CID62238
IUPAC Namehexadecan-1-ol;octadecan-1-ol
InChIInChI=1S/C18H38O.C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h19H,2-18H2,1H3;17H,2-16H2,1H3
InChI KeyUBHWBODXJBSFLH-UHFFFAOYSA-N
Canonical SMILESCCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCO
Molecular FormulaC34H72O2
WikipediaCetostearyl alcohol

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight512.948
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count30
Complexity267.0
CACTVS Substructure Key Fingerprint A A A D c f B 8 M 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 C A A A C A C g g A I C A A A A A 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 E A I A A A A A Q A A E A A A A 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 Area40.5
Monoisotopic Mass512.553
Exact Mass512.553
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count36
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count2

From Pubchem

Food Additives Biosynthesis/Degradation

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8381
Human Intestinal AbsorptionHIA+0.9886
Caco-2 PermeabilityCaco2+0.7250
P-glycoprotein SubstrateNon-substrate0.5245
P-glycoprotein InhibitorNon-inhibitor0.9415
Non-inhibitor0.8306
Renal Organic Cation TransporterNon-inhibitor0.8897
Distribution
Subcellular localizationLysosome0.6248
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8539
CYP450 2D6 SubstrateNon-substrate0.8230
CYP450 3A4 SubstrateNon-substrate0.6961
CYP450 1A2 InhibitorNon-inhibitor0.6352
CYP450 2C9 InhibitorNon-inhibitor0.8940
CYP450 2D6 InhibitorNon-inhibitor0.9271
CYP450 2C19 InhibitorNon-inhibitor0.9319
CYP450 3A4 InhibitorNon-inhibitor0.8776
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9195
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8766
Non-inhibitor0.7337
AMES ToxicityNon AMES toxic0.9836
CarcinogensNon-carcinogens0.5143
Fish ToxicityHigh FHMT0.5361
Tetrahymena Pyriformis ToxicityHigh TPT0.9569
Honey Bee ToxicityHigh HBT0.6450
BiodegradationReady biodegradable0.6578
Acute Oral ToxicityIII0.8412
Carcinogenicity (Three-class)Non-required0.7310

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.6783LogS
Caco-2 Permeability1.2584LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.4719LD50, mol/kg
Fish Toxicity2.4809pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1761pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassFatty Acyls
SubclassFatty alcohols
Intermediate Tree NodesNot available
Direct ParentLong-chain fatty alcohols
Alternative Parents
Molecular FrameworkNot available
SubstituentsLong chain fatty alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

From ClassyFire