3-ISOPROPENYL-6-OXOHEPTANOIC ACID
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 3-ISOPROPENYL-6-OXOHEPTANOIC ACID |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 4436-82-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 4488713 |
| IUPAC Name | 6-oxo-3-prop-1-en-2-ylheptanoic acid |
| InChI | InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13) |
| InChI Key | NJOIWWRMLFSDTM-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C(CCC(=O)C)CC(=O)O |
| Molecular Formula | C10H16O3 |
| Wikipedia | 3-isopropenyl-6-oxoheptanoic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 184.235 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 218.0 |
| 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 A A A A A A A A A A A A A A A A A G g A A C A A A D Q S A g A A C C A A A A g C I A o D S C A A A A A A g A A A A A A E A A A g A A B I A A Q A A Q A A E g A A A A A G I y C C 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 | 54.4 |
| Monoisotopic Mass | 184.11 |
| Exact Mass | 184.11 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| 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 | 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+ | 0.9251 |
| Human Intestinal Absorption | HIA+ | 0.8658 |
| Caco-2 Permeability | Caco2+ | 0.6979 |
| P-glycoprotein Substrate | Substrate | 0.5103 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7977 |
| Non-inhibitor | 0.9014 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9027 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7280 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8407 |
| CYP450 2D6 Substrate | Non-substrate | 0.8968 |
| CYP450 3A4 Substrate | Non-substrate | 0.5267 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7217 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9043 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9236 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9135 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8096 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9273 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8962 |
| Non-inhibitor | 0.9160 | |
| AMES Toxicity | Non AMES toxic | 0.9546 |
| Carcinogens | Non-carcinogens | 0.6993 |
| Fish Toxicity | High FHMT | 0.9471 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7518 |
| Honey Bee Toxicity | High HBT | 0.7429 |
| Biodegradation | Ready biodegradable | 0.9515 |
| Acute Oral Toxicity | III | 0.7544 |
| Carcinogenicity (Three-class) | Non-required | 0.7227 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3467 | LogS |
| Caco-2 Permeability | 1.0301 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9477 | LD50, mol/kg |
| Fish Toxicity | 1.3159 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0276 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Medium-chain keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Medium-chain keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain keto acid - Methyl-branched fatty acid - Branched fatty acid - Fatty acyl - Unsaturated fatty acid - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. |
From ClassyFire