8-DECEN-5-OLIDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 8-DECEN-5-OLIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 32764-98-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6438319 |
| IUPAC Name | 6-[(E)-pent-3-enyl]oxan-2-one |
| InChI | InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h2-3,9H,4-8H2,1H3/b3-2+ |
| InChI Key | NBCMACYORPIYNY-NSCUHMNNSA-N |
| Canonical SMILES | CC=CCCC1CCCC(=O)O1 |
| Molecular Formula | C10H16O2 |
| Wikipedia | (E)-8-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 | 3 |
| Complexity | 173.0 |
| 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 | 168.115 |
| Exact Mass | 168.115 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| 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 | 1 |
| 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+ | 0.9638 |
| Human Intestinal Absorption | HIA+ | 0.9858 |
| Caco-2 Permeability | Caco2+ | 0.8019 |
| P-glycoprotein Substrate | Non-substrate | 0.6358 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8430 |
| Non-inhibitor | 0.8606 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7751 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4966 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7636 |
| CYP450 2D6 Substrate | Non-substrate | 0.8491 |
| CYP450 3A4 Substrate | Non-substrate | 0.6098 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7314 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9406 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9494 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7842 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9330 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9103 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6313 |
| Non-inhibitor | 0.9405 | |
| AMES Toxicity | Non AMES toxic | 0.9238 |
| Carcinogens | Non-carcinogens | 0.9271 |
| Fish Toxicity | High FHMT | 0.6043 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8543 |
| Honey Bee Toxicity | High HBT | 0.7500 |
| Biodegradation | Not ready biodegradable | 0.5667 |
| Acute Oral Toxicity | III | 0.7845 |
| Carcinogenicity (Three-class) | Non-required | 0.6750 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1177 | LogS |
| Caco-2 Permeability | 1.3182 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6077 | LD50, mol/kg |
| Fish Toxicity | 1.4239 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4908 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactones |
| Subclass | Delta valerolactones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Delta valerolactones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Delta_valerolactone - Delta valerolactone - Oxane - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. |
From ClassyFire