1-OCTEN-3-OL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 1-OCTEN-3-OL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 3391-86-4 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 18827 |
| IUPAC Name | oct-1-en-3-ol |
| InChI | InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3 |
| InChI Key | VSMOENVRRABVKN-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(C=C)O |
| Molecular Formula | C8H16O |
| Wikipedia | oct-1-en-3-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.215 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 69.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 B S 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 A A A A A A g A F A I A A Q A A Q A A E g A A A E A G A w 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 Area | 20.2 |
| Monoisotopic Mass | 128.12 |
| Exact Mass | 128.12 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9738 |
| Human Intestinal Absorption | HIA+ | 0.9902 |
| Caco-2 Permeability | Caco2+ | 0.8050 |
| P-glycoprotein Substrate | Non-substrate | 0.5301 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8131 |
| Non-inhibitor | 0.8647 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9016 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3820 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7934 |
| CYP450 2D6 Substrate | Non-substrate | 0.8568 |
| CYP450 3A4 Substrate | Non-substrate | 0.6318 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7335 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8922 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8568 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9104 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7398 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8163 |
| Non-inhibitor | 0.8304 | |
| AMES Toxicity | Non AMES toxic | 0.9378 |
| Carcinogens | Non-carcinogens | 0.5423 |
| Fish Toxicity | High FHMT | 0.9414 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6953 |
| Honey Bee Toxicity | High HBT | 0.7552 |
| Biodegradation | Ready biodegradable | 0.6979 |
| Acute Oral Toxicity | II | 0.7387 |
| Carcinogenicity (Three-class) | Non-required | 0.6703 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9838 | LogS |
| Caco-2 Permeability | 1.4600 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2858 | LD50, mol/kg |
| Fish Toxicity | 0.4555 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0149 | 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 | Fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
From ClassyFire