1,4-Cineole
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1,4-Cineole |
| CAS number | 470-67-7 |
| COE number | 11225 |
| JECFA number | 1233 |
| Flavouring type | substances |
| FL No. | 03.007 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 75%; secondary component 20-25% 1,8-cineole. |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10106 |
| IUPAC Name | 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane |
| InChI | InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3 |
| InChI Key | RFFOTVCVTJUTAD-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C12CCC(O1)(CC2)C |
| Molecular Formula | C10H18O |
| Wikipedia | 1,4-Cineole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.253 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 164.0 |
| 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 S J A A A A w A A A A A A A A A A A A A A A A G g A A A A A A D U S A g A A C A A A A B 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 I A A A A C A A A E A A A A A A G A w N A O g A A A A A A A A A D A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 154.136 |
| Exact Mass | 154.136 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9847 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.6953 |
| P-glycoprotein Substrate | Non-substrate | 0.5890 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7925 |
| Non-inhibitor | 0.6194 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8139 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5014 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8186 |
| CYP450 2D6 Substrate | Non-substrate | 0.7987 |
| CYP450 3A4 Substrate | Substrate | 0.5738 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8032 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7900 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9490 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6236 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9561 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9172 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8763 |
| Non-inhibitor | 0.8288 | |
| AMES Toxicity | Non AMES toxic | 0.9696 |
| Carcinogens | Non-carcinogens | 0.7560 |
| Fish Toxicity | High FHMT | 0.6401 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7454 |
| Honey Bee Toxicity | High HBT | 0.7865 |
| Biodegradation | Not ready biodegradable | 0.6701 |
| Acute Oral Toxicity | III | 0.8131 |
| Carcinogenicity (Three-class) | Non-required | 0.5599 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5605 | LogS |
| Caco-2 Permeability | 1.4322 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6657 | LD50, mol/kg |
| Fish Toxicity | 1.4440 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4220 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bicyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | P-menthane monoterpenoid - Bicyclic monoterpenoid - Tetrahydrofuran - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
From ClassyFire