Octa-(3Z,5E)-dien-1-ol
General Information
| Chemical name | Octa-(3Z,5E)-dien-1-ol |
| CAS number | 70664-96-9 |
| Flavouring type | substances |
| FL No. | 02.195 |
| 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 | 59164020 |
| IUPAC Name | (3Z,5E)-octa-3,5-dien-1-ol |
| InChI | InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h3-6,9H,2,7-8H2,1H3/b4-3+,6-5- |
| InChI Key | ZVVFQUSSYQVVJC-ICWBMWKASA-N |
| Canonical SMILES | CCC=CC=CCCO |
| Molecular Formula | C8H14O |
| Wikipedia | (3Z,5E)-3,5-octadien-1-ol |
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 | 92.7 |
| 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 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 I E A A A A Q A A Q A A A Q A A I g 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 | 2 |
| 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+ | 0.9506 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2+ | 0.7625 |
| P-glycoprotein Substrate | Non-substrate | 0.7432 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9043 |
| Non-inhibitor | 0.9535 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9113 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5512 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7603 |
| CYP450 2D6 Substrate | Non-substrate | 0.9123 |
| CYP450 3A4 Substrate | Non-substrate | 0.7443 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6651 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9331 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9583 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9080 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9432 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8589 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8296 |
| Non-inhibitor | 0.9385 | |
| AMES Toxicity | Non AMES toxic | 0.5601 |
| Carcinogens | Carcinogens | 0.5962 |
| Fish Toxicity | Low FHMT | 0.7485 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9893 |
| Honey Bee Toxicity | High HBT | 0.7783 |
| Biodegradation | Ready biodegradable | 0.8774 |
| Acute Oral Toxicity | III | 0.8599 |
| Carcinogenicity (Three-class) | Non-required | 0.6517 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.2032 | LogS |
| Caco-2 Permeability | 1.4827 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6768 | LD50, mol/kg |
| Fish Toxicity | 3.2184 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.5806 | 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 - 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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
From ClassyFire