Relevant Data

Flavouring Substances Approved by European Union:

  • Octadecan-1-ol [show]

General Information

MaintermSTEARYL ALCOHOL
Doc TypeASP
CAS Reg.No.(or other ID)112-92-5
Regnum 175.300
176.180
177.1200
176.210
177.1390
176.200
178.3480
172.864
172.755

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID8221
IUPAC Nameoctadecan-1-ol
InChIInChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
InChI KeyGLDOVTGHNKAZLK-UHFFFAOYSA-N
Canonical SMILESCCCCCCCCCCCCCCCCCCO
Molecular FormulaC18H38O
Wikipediastearyl alcohol

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight270.501
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count16
Complexity145.0
CACTVS Substructure Key Fingerprint A A A D c f B 4 I 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 Area20.2
Monoisotopic Mass270.292
Exact Mass270.292
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count19
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+0.9579
Human Intestinal AbsorptionHIA+0.9947
Caco-2 PermeabilityCaco2+0.7688
P-glycoprotein SubstrateNon-substrate0.6180
P-glycoprotein InhibitorNon-inhibitor0.9201
Non-inhibitor0.9092
Renal Organic Cation TransporterNon-inhibitor0.8735
Distribution
Subcellular localizationLysosome0.7017
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7931
CYP450 2D6 SubstrateNon-substrate0.8437
CYP450 3A4 SubstrateNon-substrate0.7094
CYP450 1A2 InhibitorNon-inhibitor0.5000
CYP450 2C9 InhibitorNon-inhibitor0.8798
CYP450 2D6 InhibitorNon-inhibitor0.9262
CYP450 2C19 InhibitorNon-inhibitor0.9330
CYP450 3A4 InhibitorNon-inhibitor0.9142
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8928
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8578
Non-inhibitor0.7525
AMES ToxicityNon AMES toxic0.9872
CarcinogensNon-carcinogens0.5579
Fish ToxicityHigh FHMT0.7423
Tetrahymena Pyriformis ToxicityHigh TPT0.8899
Honey Bee ToxicityHigh HBT0.6964
BiodegradationReady biodegradable0.8849
Acute Oral ToxicityIII0.8548
Carcinogenicity (Three-class)Non-required0.7292

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.9473LogS
Caco-2 Permeability1.3872LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.5561LD50, mol/kg
Fish Toxicity1.2558pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7150pIGC50, 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 FrameworkAliphatic acyclic compounds
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