POLYITACONIC ACID
General Information
| Mainterm | POLYITACONIC ACID |
| CAS Reg.No.(or other ID) | 25119-64-6 |
| Regnum |
175.105 176.180 181.30 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 811 |
| IUPAC Name | 2-methylidenebutanedioic acid |
| InChI | InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) |
| InChI Key | LVHBHZANLOWSRM-UHFFFAOYSA-N |
| Canonical SMILES | C=C(CC(=O)O)C(=O)O |
| Molecular Formula | C5H6O4 |
| Wikipedia | itaconic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 130.099 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 158.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g 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 A C A g A A A 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 E g A B B A A A Q A A Q A A E Q A A A E I B 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 A A A = = |
| Topological Polar Surface Area | 74.6 |
| Monoisotopic Mass | 130.027 |
| Exact Mass | 130.027 |
| XLogP3 | None |
| XLogP3-AA | -0.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7120 |
| Human Intestinal Absorption | HIA+ | 0.6666 |
| Caco-2 Permeability | Caco2- | 0.6199 |
| P-glycoprotein Substrate | Non-substrate | 0.6804 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9312 |
| Non-inhibitor | 0.9880 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9502 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7410 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8992 |
| CYP450 2D6 Substrate | Non-substrate | 0.9093 |
| CYP450 3A4 Substrate | Non-substrate | 0.7303 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9542 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9418 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9438 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9587 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9101 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9814 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9631 |
| Non-inhibitor | 0.9792 | |
| AMES Toxicity | Non AMES toxic | 0.9227 |
| Carcinogens | Non-carcinogens | 0.7000 |
| Fish Toxicity | High FHMT | 0.9307 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9589 |
| Honey Bee Toxicity | High HBT | 0.7547 |
| Biodegradation | Ready biodegradable | 0.9192 |
| Acute Oral Toxicity | III | 0.6416 |
| Carcinogenicity (Three-class) | Non-required | 0.7196 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7363 | LogS |
| Caco-2 Permeability | 0.3066 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4525 | LD50, mol/kg |
| Fish Toxicity | 0.8180 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5487 | 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 | Not available |
| Direct Parent | Branched fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | 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 branched fatty acids. These are fatty acids containing a branched chain. |
From ClassyFire