1-HEXEN-3-OL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 1-HEXEN-3-OL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 4798-44-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 20928 |
| IUPAC Name | hex-1-en-3-ol |
| InChI | InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3 |
| InChI Key | BVOSSZSHBZQJOI-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(C=C)O |
| Molecular Formula | C6H12O |
| Wikipedia | 1-hexen-3-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 100.161 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 50.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 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 = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 100.089 |
| Exact Mass | 100.089 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9653 |
| Human Intestinal Absorption | HIA+ | 0.9954 |
| Caco-2 Permeability | Caco2+ | 0.7782 |
| P-glycoprotein Substrate | Non-substrate | 0.6942 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7772 |
| Non-inhibitor | 0.9126 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9288 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.3641 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8218 |
| CYP450 2D6 Substrate | Non-substrate | 0.8820 |
| CYP450 3A4 Substrate | Non-substrate | 0.7013 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5290 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9119 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9319 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8248 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9347 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8499 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8065 |
| Non-inhibitor | 0.9335 | |
| AMES Toxicity | Non AMES toxic | 0.5238 |
| Carcinogens | Carcinogens | 0.5341 |
| Fish Toxicity | High FHMT | 0.7848 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8365 |
| Honey Bee Toxicity | High HBT | 0.7917 |
| Biodegradation | Ready biodegradable | 0.8668 |
| Acute Oral Toxicity | II | 0.6726 |
| Carcinogenicity (Three-class) | Non-required | 0.6377 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6048 | LogS |
| Caco-2 Permeability | 1.5206 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4607 | LD50, mol/kg |
| Fish Toxicity | 1.6082 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6861 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Secondary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
From ClassyFire