3-ISOPROPENYLPENTANEDIOIC ACID
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 3-ISOPROPENYLPENTANEDIOIC ACID |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 6839-75-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71586903 |
| IUPAC Name | 3-prop-1-en-2-ylpentanedioic acid |
| InChI | InChI=1S/C8H12O4/c1-5(2)6(3-7(9)10)4-8(11)12/h6H,1,3-4H2,2H3,(H,9,10)(H,11,12) |
| InChI Key | PULOWZXUQOLRBK-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C(CC(=O)O)CC(=O)O |
| Molecular Formula | C8H12O4 |
| Wikipedia | 3-isopropenylpentanedioic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 172.18 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 191.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 A A A A A A A A A A A A A G g A A C A A A D Q C A g A A C C A A A A g C I A g 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 C I J g A K 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 | 74.6 |
| Monoisotopic Mass | 172.074 |
| Exact Mass | 172.074 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.7181 |
| Human Intestinal Absorption | HIA+ | 0.5664 |
| Caco-2 Permeability | Caco2- | 0.5754 |
| P-glycoprotein Substrate | Non-substrate | 0.5084 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9407 |
| Non-inhibitor | 0.9866 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9355 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6938 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8120 |
| CYP450 2D6 Substrate | Non-substrate | 0.8967 |
| CYP450 3A4 Substrate | Non-substrate | 0.6550 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9076 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9119 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9158 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9290 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9201 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9671 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9632 |
| Non-inhibitor | 0.9780 | |
| AMES Toxicity | Non AMES toxic | 0.8104 |
| Carcinogens | Non-carcinogens | 0.6663 |
| Fish Toxicity | High FHMT | 0.9751 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9631 |
| Honey Bee Toxicity | High HBT | 0.7307 |
| Biodegradation | Ready biodegradable | 0.7274 |
| Acute Oral Toxicity | III | 0.6942 |
| Carcinogenicity (Three-class) | Non-required | 0.7765 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9554 | LogS |
| Caco-2 Permeability | 0.3792 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1454 | LD50, mol/kg |
| Fish Toxicity | 1.0370 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5173 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Branched fatty acids |
| Direct Parent | Methyl-branched fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Methyl-branched fatty acid - Unsaturated fatty acid - Dicarboxylic 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 methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. |
From ClassyFire