4-PENTENOIC ACID
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-PENTENOIC ACID |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 591-80-0 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61138 |
| IUPAC Name | pent-4-enoic acid |
| InChI | InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7) |
| InChI Key | HVAMZGADVCBITI-UHFFFAOYSA-N |
| Canonical SMILES | C=CCCC(=O)O |
| Molecular Formula | C5H8O2 |
| Wikipedia | 4-pentenoic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 100.117 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 76.1 |
| 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 C A C A g A A A C A A A A g C I A C D S C A A A A A A g A A A I A A E A A A g A A B A A A Q A A Q A A E g 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 | 100.052 |
| Exact Mass | 100.052 |
| XLogP3 | None |
| XLogP3-AA | 0.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9594 |
| Human Intestinal Absorption | HIA+ | 0.9486 |
| Caco-2 Permeability | Caco2+ | 0.6800 |
| P-glycoprotein Substrate | Non-substrate | 0.8262 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9386 |
| Non-inhibitor | 0.9735 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9296 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4403 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8347 |
| CYP450 2D6 Substrate | Non-substrate | 0.9126 |
| CYP450 3A4 Substrate | Non-substrate | 0.7629 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7149 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9387 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9602 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9645 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9249 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9805 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9265 |
| Non-inhibitor | 0.9822 | |
| AMES Toxicity | Non AMES toxic | 0.8365 |
| Carcinogens | Non-carcinogens | 0.6517 |
| Fish Toxicity | High FHMT | 0.8385 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5282 |
| Honey Bee Toxicity | High HBT | 0.7757 |
| Biodegradation | Ready biodegradable | 0.9115 |
| Acute Oral Toxicity | II | 0.6877 |
| Carcinogenicity (Three-class) | Non-required | 0.6967 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9651 | LogS |
| Caco-2 Permeability | 1.4606 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2966 | LD50, mol/kg |
| Fish Toxicity | 1.1735 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3998 | 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 | Straight chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Unsaturated fatty acid - Straight chain 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 straight chain fatty acids. These are fatty acids with a straight aliphatic chain. |
From ClassyFire