LINALOOL OXIDE PYRANOID
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 14049-11-7 |
| JECFA number: | 2135 |
| FEMA number: | 4593 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 26396 |
| IUPAC Name | 6-ethenyl-2,2,6-trimethyloxan-3-ol |
| InChI | InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3 |
| InChI Key | BCTBAGTXFYWYMW-UHFFFAOYSA-N |
| Canonical SMILES | CC1(C(CCC(O1)(C)C=C)O)C |
| Molecular Formula | C10H18O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.252 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 186.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M 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 k A A A A A A A A A A A A A A A A G g A A C A A A D F S g g A I C A A A A B 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 B F A I A I A A C Q A A E g A A D I A H A w F A M 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 | 29.5 |
| Monoisotopic Mass | 170.131 |
| Exact Mass | 170.131 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9581 |
| Human Intestinal Absorption | HIA+ | 0.9818 |
| Caco-2 Permeability | Caco2+ | 0.7113 |
| P-glycoprotein Substrate | Substrate | 0.5397 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6908 |
| Non-inhibitor | 0.8891 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8988 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5703 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8200 |
| CYP450 2D6 Substrate | Non-substrate | 0.8141 |
| CYP450 3A4 Substrate | Substrate | 0.5989 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7977 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9073 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9268 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8361 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7449 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9659 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9628 |
| Non-inhibitor | 0.9397 | |
| AMES Toxicity | Non AMES toxic | 0.6144 |
| Carcinogens | Non-carcinogens | 0.9005 |
| Fish Toxicity | Low FHMT | 0.5619 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8440 |
| Honey Bee Toxicity | High HBT | 0.7539 |
| Biodegradation | Not ready biodegradable | 0.8924 |
| Acute Oral Toxicity | III | 0.8445 |
| Carcinogenicity (Three-class) | Non-required | 0.6494 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2585 | LogS |
| Caco-2 Permeability | 1.6965 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0654 | LD50, mol/kg |
| Fish Toxicity | 2.0864 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2873 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Oxanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Oxanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Oxane - Secondary alcohol - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
From ClassyFire