4-METHYLOCTANOIC ACID
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-METHYLOCTANOIC ACID |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 54947-74-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62089 |
| IUPAC Name | 4-methyloctanoic acid |
| InChI | InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11) |
| InChI Key | LEGGANXCVQPIAI-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(C)CCC(=O)O |
| Molecular Formula | C9H18O2 |
| Wikipedia | 4-methyloctanoic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.241 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 110.0 |
| 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 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 B I A A A A A Q A A E A A A A A A G I y K 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 | 37.3 |
| Monoisotopic Mass | 158.131 |
| Exact Mass | 158.131 |
| XLogP3 | None |
| XLogP3-AA | 3.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9606 |
| Human Intestinal Absorption | HIA+ | 0.9922 |
| Caco-2 Permeability | Caco2+ | 0.8519 |
| P-glycoprotein Substrate | Non-substrate | 0.6626 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9525 |
| Non-inhibitor | 0.9263 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9417 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5025 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8455 |
| CYP450 2D6 Substrate | Non-substrate | 0.8972 |
| CYP450 3A4 Substrate | Non-substrate | 0.6972 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6831 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9110 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9486 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9720 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9414 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9751 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9420 |
| Non-inhibitor | 0.8825 | |
| AMES Toxicity | Non AMES toxic | 0.9878 |
| Carcinogens | Non-carcinogens | 0.5857 |
| Fish Toxicity | High FHMT | 0.9008 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9993 |
| Honey Bee Toxicity | High HBT | 0.6838 |
| Biodegradation | Ready biodegradable | 0.8974 |
| Acute Oral Toxicity | III | 0.7710 |
| Carcinogenicity (Three-class) | Non-required | 0.7474 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9285 | LogS |
| Caco-2 Permeability | 1.3682 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5779 | LD50, mol/kg |
| Fish Toxicity | 1.8188 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5905 | 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 | Medium-chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain fatty acid - Methyl-branched fatty acid - Branched fatty acid - 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 fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
From ClassyFire