1-DECEN-3-OL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 1-DECEN-3-OL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 51100-54-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 170977 |
| IUPAC Name | dec-1-en-3-ol |
| InChI | InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h4,10-11H,2-3,5-9H2,1H3 |
| InChI Key | NSFWLHKFTGZFBP-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCC(C=C)O |
| Molecular Formula | C10H20O |
| Wikipedia | 1-decen-3-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 156.269 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 7 |
| Complexity | 88.9 |
| 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 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 | 156.151 |
| Exact Mass | 156.151 |
| XLogP3 | None |
| XLogP3-AA | 3.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9633 |
| Human Intestinal Absorption | HIA+ | 0.9917 |
| Caco-2 Permeability | Caco2+ | 0.8204 |
| P-glycoprotein Substrate | Non-substrate | 0.5515 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8029 |
| Non-inhibitor | 0.7542 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8883 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3703 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8079 |
| CYP450 2D6 Substrate | Non-substrate | 0.8557 |
| CYP450 3A4 Substrate | Non-substrate | 0.6359 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7504 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8936 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9315 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8908 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9285 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7825 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7495 |
| Non-inhibitor | 0.8186 | |
| AMES Toxicity | Non AMES toxic | 0.9543 |
| Carcinogens | Non-carcinogens | 0.5500 |
| Fish Toxicity | High FHMT | 0.9787 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9697 |
| Honey Bee Toxicity | High HBT | 0.7579 |
| Biodegradation | Ready biodegradable | 0.6593 |
| Acute Oral Toxicity | II | 0.5484 |
| Carcinogenicity (Three-class) | Non-required | 0.7134 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1255 | LogS |
| Caco-2 Permeability | 1.3832 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1233 | LD50, mol/kg |
| Fish Toxicity | -0.4932 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9403 | 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