Octa-1,5-dien-3-ol
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | Octa-1,5-dien-3-ol |
| CAS number | 83861-74-9 |
| Flavouring type | substances |
| FL No. | 02.194 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 205986 |
| IUPAC Name | octa-1,5-dien-3-ol |
| InChI | InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4-6,8-9H,2-3,7H2,1H3 |
| InChI Key | APFBWMGEGSELQP-UHFFFAOYSA-N |
| Canonical SMILES | CCC=CCC(C=C)O |
| Molecular Formula | C8H14O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.199 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 94.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 C A A A A A g A F A A A A Q A A Q A A A w A A I E A 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 = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 126.104 |
| Exact Mass | 126.104 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9583 |
| Human Intestinal Absorption | HIA+ | 0.9897 |
| Caco-2 Permeability | Caco2+ | 0.7093 |
| P-glycoprotein Substrate | Non-substrate | 0.6801 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7787 |
| Non-inhibitor | 0.9405 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9391 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3649 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8208 |
| CYP450 2D6 Substrate | Non-substrate | 0.8977 |
| CYP450 3A4 Substrate | Non-substrate | 0.7232 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5870 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8929 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9540 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7981 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9291 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8213 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8406 |
| Non-inhibitor | 0.8786 | |
| AMES Toxicity | Non AMES toxic | 0.5506 |
| Carcinogens | Carcinogens | 0.7005 |
| Fish Toxicity | High FHMT | 0.8161 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9449 |
| Honey Bee Toxicity | High HBT | 0.7992 |
| Biodegradation | Not ready biodegradable | 0.5153 |
| Acute Oral Toxicity | III | 0.6127 |
| Carcinogenicity (Three-class) | Non-required | 0.6245 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0832 | LogS |
| Caco-2 Permeability | 1.1382 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2189 | LD50, mol/kg |
| Fish Toxicity | 2.2350 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0514 | 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