9-TETRADECEN-5-OLIDE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 9-TETRADECEN-5-OLIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 15456-70-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 121237820 |
| IUPAC Name | 6-non-4-enyloxan-2-one |
| InChI | InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h5-6,13H,2-4,7-12H2,1H3 |
| InChI Key | JAJFALMXCYETOU-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC=CCCCC1CCCC(=O)O1 |
| Molecular Formula | C14H24O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 224.344 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 221.0 |
| 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 A A A A C B S g g A I C C A A A B A C I A C D S C A A A A A A g A A A I C A E A A A g A A B I A A Q A C A A A E g A A I A A O I z K D 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 | 26.3 |
| Monoisotopic Mass | 224.178 |
| Exact Mass | 224.178 |
| XLogP3 | None |
| XLogP3-AA | 4.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9609 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8133 |
| P-glycoprotein Substrate | Non-substrate | 0.5768 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8219 |
| Non-inhibitor | 0.8995 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8412 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.7730 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7848 |
| CYP450 2D6 Substrate | Non-substrate | 0.8484 |
| CYP450 3A4 Substrate | Non-substrate | 0.6403 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5831 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9137 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9434 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6232 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8760 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8629 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6886 |
| Non-inhibitor | 0.9534 | |
| AMES Toxicity | Non AMES toxic | 0.9188 |
| Carcinogens | Non-carcinogens | 0.9003 |
| Fish Toxicity | High FHMT | 0.8392 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9917 |
| Honey Bee Toxicity | High HBT | 0.7611 |
| Biodegradation | Ready biodegradable | 0.5515 |
| Acute Oral Toxicity | III | 0.8449 |
| Carcinogenicity (Three-class) | Non-required | 0.6324 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5404 | LogS |
| Caco-2 Permeability | 1.5037 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7383 | LD50, mol/kg |
| Fish Toxicity | 1.1378 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1753 | pIGC50, ug/L |
From admetSAR