OLEYL ALCOHOL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | OLEYL ALCOHOL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 143-28-2 |
| Regnum |
176.170 176.180 177.1210 176.210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5284499 |
| IUPAC Name | (Z)-octadec-9-en-1-ol |
| InChI | InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9- |
| InChI Key | ALSTYHKOOCGGFT-KTKRTIGZSA-N |
| Canonical SMILES | CCCCCCCCC=CCCCCCCCCO |
| Molecular Formula | C18H36O |
| Wikipedia | oleyl alcohol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 268.485 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 15 |
| Complexity | 175.0 |
| 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 C A A C B C A A A A A A A g A A A I C A A A A A g A E A I A A Q A A Q A A E g A A I A A O 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 Area | 20.2 |
| Monoisotopic Mass | 268.277 |
| Exact Mass | 268.277 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9625 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.7755 |
| P-glycoprotein Substrate | Non-substrate | 0.5826 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8986 |
| Non-inhibitor | 0.8685 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8751 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6252 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7691 |
| CYP450 2D6 Substrate | Non-substrate | 0.8474 |
| CYP450 3A4 Substrate | Non-substrate | 0.6876 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5945 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8968 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9217 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9261 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8929 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8210 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8222 |
| Non-inhibitor | 0.7979 | |
| AMES Toxicity | Non AMES toxic | 0.9662 |
| Carcinogens | Non-carcinogens | 0.5728 |
| Fish Toxicity | High FHMT | 0.9025 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9682 |
| Honey Bee Toxicity | High HBT | 0.7358 |
| Biodegradation | Ready biodegradable | 0.8103 |
| Acute Oral Toxicity | III | 0.5873 |
| Carcinogenicity (Three-class) | Non-required | 0.7259 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2147 | LogS |
| Caco-2 Permeability | 1.3943 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5265 | LD50, mol/kg |
| Fish Toxicity | 0.8373 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1638 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Long-chain fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Long chain fatty alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This 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