3-PHENYLPROPIONIC ACID
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-PHENYLPROPIONIC ACID |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 501-52-0 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 107 |
| IUPAC Name | 3-phenylpropanoic acid |
| InChI | InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) |
| InChI Key | XMIIGOLPHOKFCH-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CCC(=O)O |
| Molecular Formula | C9H10O2 |
| Wikipedia | 3-phenyl propionic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.177 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 126.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 w A A A A A A A A A A A B A A A A G g A A C A A A D A C A m A A w C I A A A g C I A i D S C A A C A A A g A A A I i A E A A I g I I D K A E R C A Y A A k g A A I i A e 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 | 150.068 |
| Exact Mass | 150.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9440 |
| Human Intestinal Absorption | HIA+ | 0.9814 |
| Caco-2 Permeability | Caco2+ | 0.8370 |
| P-glycoprotein Substrate | Non-substrate | 0.7927 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9723 |
| Non-inhibitor | 0.9873 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8978 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6396 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8111 |
| CYP450 2D6 Substrate | Non-substrate | 0.9270 |
| CYP450 3A4 Substrate | Non-substrate | 0.7922 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6967 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9766 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9375 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9795 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9732 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9812 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9184 |
| Non-inhibitor | 0.9726 | |
| AMES Toxicity | Non AMES toxic | 0.9572 |
| Carcinogens | Non-carcinogens | 0.8213 |
| Fish Toxicity | High FHMT | 0.6336 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9795 |
| Honey Bee Toxicity | High HBT | 0.6626 |
| Biodegradation | Ready biodegradable | 0.9257 |
| Acute Oral Toxicity | III | 0.6293 |
| Carcinogenicity (Three-class) | Non-required | 0.7124 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4727 | LogS |
| Caco-2 Permeability | 1.7882 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9377 | LD50, mol/kg |
| Fish Toxicity | 2.2671 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0859 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Phenylpropanoic acids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanoic acids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 3-phenylpropanoic-acid - Benzenoid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
From ClassyFire
Targets
- General Function:
- Pyridoxal phosphate binding
- Gene Name:
- aspC
- Uniprot ID:
- P00509
- Molecular Weight:
- 43572.965 Da
- General Function:
- Pyridoxal phosphate binding
- Specific Function:
- Shows activities toward both dicarboxylic and aromatic substrates.
- Gene Name:
- tyrB
- Uniprot ID:
- P95468
- Molecular Weight:
- 42731.635 Da
- General Function:
- Transaminase activity
- Uniprot ID:
- Q75WK2
- Molecular Weight:
- 42270.13 Da
From T3DB