5-ISOPROPYL-2,6-DIETHYL-2-METHYLTETRAHYDRO-2H-PYRAN
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 1120363-98-5 |
| JECFA number: | 2140 |
| FEMA number: | 4680 |
| 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 | 11969488 |
| IUPAC Name | 6-[(E)-hex-3-enyl]oxan-2-one |
| InChI | InChI=1S/C11H18O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h3-4,10H,2,5-9H2,1H3/b4-3+ |
| InChI Key | UJHDFCVFLRPEJQ-ONEGZZNKSA-N |
| Canonical SMILES | CCC=CCCC1CCCC(=O)O1 |
| Molecular Formula | C11H18O2 |
| Wikipedia | (8Z)-5-hydroxy-8-undecenoic acid δ-lactone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.263 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 185.0 |
| 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 | 182.131 |
| Exact Mass | 182.131 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9595 |
| Human Intestinal Absorption | HIA+ | 0.9935 |
| Caco-2 Permeability | Caco2+ | 0.7942 |
| P-glycoprotein Substrate | Non-substrate | 0.6582 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7964 |
| Non-inhibitor | 0.8771 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8396 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.6482 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8034 |
| CYP450 2D6 Substrate | Non-substrate | 0.8721 |
| CYP450 3A4 Substrate | Non-substrate | 0.6269 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7517 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8963 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9456 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6979 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9162 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8350 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6197 |
| Non-inhibitor | 0.9327 | |
| AMES Toxicity | Non AMES toxic | 0.8978 |
| Carcinogens | Non-carcinogens | 0.8991 |
| Fish Toxicity | Low FHMT | 0.6122 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8967 |
| Honey Bee Toxicity | High HBT | 0.7620 |
| Biodegradation | Ready biodegradable | 0.5324 |
| Acute Oral Toxicity | III | 0.8184 |
| Carcinogenicity (Three-class) | Non-required | 0.6073 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8680 | LogS |
| Caco-2 Permeability | 1.3723 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4718 | LD50, mol/kg |
| Fish Toxicity | 1.7760 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4993 | pIGC50, ug/L |
From admetSAR