5-HYDROXY-4-METHYLHEXANOIC ACID DELTA-LACTONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 5-HYDROXY-4-METHYLHEXANOIC ACID DELTA-LACTONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 10413-18-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 544628 |
| IUPAC Name | 5,6-dimethyloxan-2-one |
| InChI | InChI=1S/C7H12O2/c1-5-3-4-7(8)9-6(5)2/h5-6H,3-4H2,1-2H3 |
| InChI Key | HAXARIVGMMVELD-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(=O)OC1C |
| Molecular Formula | C7H12O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.171 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 120.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 D R S g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A G I T A B O 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 | 128.084 |
| Exact Mass | 128.084 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9679 |
| Human Intestinal Absorption | HIA+ | 0.9860 |
| Caco-2 Permeability | Caco2+ | 0.8617 |
| P-glycoprotein Substrate | Non-substrate | 0.7123 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8281 |
| Non-inhibitor | 0.9789 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8454 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6911 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8135 |
| CYP450 2D6 Substrate | Non-substrate | 0.8116 |
| CYP450 3A4 Substrate | Non-substrate | 0.5338 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7217 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9559 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9521 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9060 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9335 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9798 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8946 |
| Non-inhibitor | 0.9570 | |
| AMES Toxicity | Non AMES toxic | 0.8768 |
| Carcinogens | Non-carcinogens | 0.9084 |
| Fish Toxicity | Low FHMT | 0.8668 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9043 |
| Honey Bee Toxicity | High HBT | 0.7121 |
| Biodegradation | Ready biodegradable | 0.8675 |
| Acute Oral Toxicity | III | 0.7031 |
| Carcinogenicity (Three-class) | Non-required | 0.6221 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7055 | LogS |
| Caco-2 Permeability | 1.7255 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5352 | LD50, mol/kg |
| Fish Toxicity | 2.5030 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2662 | 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