ISOBUTYRIC ACID
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ISOBUTYRIC ACID |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 79-31-2 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6590 |
| IUPAC Name | 2-methylpropanoic acid |
| InChI | InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) |
| InChI Key | KQNPFQTWMSNSAP-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(=O)O |
| Molecular Formula | C4H8O2 |
| Wikipedia | isobutyric acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 88.106 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 56.6 |
| 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 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 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 A A A A A A A Q 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 A A = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 88.052 |
| Exact Mass | 88.052 |
| XLogP3 | None |
| XLogP3-AA | 0.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9624 |
| Human Intestinal Absorption | HIA+ | 0.9848 |
| Caco-2 Permeability | Caco2+ | 0.5980 |
| P-glycoprotein Substrate | Non-substrate | 0.8363 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9839 |
| Non-inhibitor | 0.9897 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9530 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7080 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7927 |
| CYP450 2D6 Substrate | Non-substrate | 0.9404 |
| CYP450 3A4 Substrate | Non-substrate | 0.7385 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9500 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9496 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9649 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9886 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9818 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9908 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9881 |
| Non-inhibitor | 0.9825 | |
| AMES Toxicity | Non AMES toxic | 0.9873 |
| Carcinogens | Carcinogens | 0.6966 |
| Fish Toxicity | High FHMT | 0.5625 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8351 |
| Honey Bee Toxicity | High HBT | 0.7997 |
| Biodegradation | Ready biodegradable | 0.8574 |
| Acute Oral Toxicity | III | 0.6042 |
| Carcinogenicity (Three-class) | Non-required | 0.7916 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.0703 | LogS |
| Caco-2 Permeability | 1.2960 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6341 | LD50, mol/kg |
| Fish Toxicity | 3.2746 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8158 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Carboxylic acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Monocarboxylic acid or derivatives - Carboxylic acid - 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 carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH. |
From ClassyFire
Targets
- General Function:
- Hydrolase activity
- Gene Name:
- cumD
- Uniprot ID:
- P96965
- Molecular Weight:
- 31489.385 Da
From T3DB