9-DECEN-5-OLIDE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 9-DECEN-5-OLIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 74585-00-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 21885377 |
| IUPAC Name | 6-pent-4-enyloxan-2-one |
| InChI | InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h2,9H,1,3-8H2 |
| InChI Key | CRLRWPURSWMXHH-UHFFFAOYSA-N |
| Canonical SMILES | C=CCCCC1CCCC(=O)O1 |
| Molecular Formula | C10H16O2 |
| Wikipedia | 9-decen-5-olide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.236 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 163.0 |
| 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 A C A A A B A C I A C D S C A A A A A A g A A A I A A E A A A g A A B I A A Q A C A A A E g A A A A A G 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 | 168.115 |
| Exact Mass | 168.115 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9595 |
| Human Intestinal Absorption | HIA+ | 0.9518 |
| Caco-2 Permeability | Caco2+ | 0.7521 |
| P-glycoprotein Substrate | Non-substrate | 0.7597 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8138 |
| Non-inhibitor | 0.8585 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7904 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5751 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8501 |
| CYP450 2D6 Substrate | Non-substrate | 0.8692 |
| CYP450 3A4 Substrate | Non-substrate | 0.6936 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8665 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8870 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9507 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6491 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8327 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9055 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5997 |
| Non-inhibitor | 0.9720 | |
| AMES Toxicity | Non AMES toxic | 0.8968 |
| Carcinogens | Non-carcinogens | 0.9224 |
| Fish Toxicity | High FHMT | 0.7819 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7956 |
| Honey Bee Toxicity | High HBT | 0.7871 |
| Biodegradation | Not ready biodegradable | 0.5333 |
| Acute Oral Toxicity | III | 0.7564 |
| Carcinogenicity (Three-class) | Non-required | 0.6453 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5961 | LogS |
| Caco-2 Permeability | 1.4668 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7939 | LD50, mol/kg |
| Fish Toxicity | 1.1118 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3146 | pIGC50, ug/L |
From admetSAR