DL-PHENYLALANINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | DL-PHENYLALANINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 150-30-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 994 |
| IUPAC Name | 2-amino-3-phenylpropanoic acid |
| InChI | InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) |
| InChI Key | COLNVLDHVKWLRT-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CC(C(=O)O)N |
| Molecular Formula | C9H11NO2 |
| Wikipedia | DL-phenylalanine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 165.192 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 153.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y 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 H g A Q C A A A D C j B m A Q w C I B A A g C I A i D S C A A C A A A g A A A I i I G A A I g K I D K A k R G A Y A A k k A A I i A e Y 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 | 63.3 |
| Monoisotopic Mass | 165.079 |
| Exact Mass | 165.079 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.5902 |
| Human Intestinal Absorption | HIA+ | 0.9733 |
| Caco-2 Permeability | Caco2+ | 0.8129 |
| P-glycoprotein Substrate | Non-substrate | 0.7210 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9916 |
| Non-inhibitor | 0.9941 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9204 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5948 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8512 |
| CYP450 2D6 Substrate | Non-substrate | 0.8296 |
| CYP450 3A4 Substrate | Non-substrate | 0.8378 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9448 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9792 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9674 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9797 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9278 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9896 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9805 |
| Non-inhibitor | 0.9737 | |
| AMES Toxicity | Non AMES toxic | 0.9211 |
| Carcinogens | Non-carcinogens | 0.8441 |
| Fish Toxicity | High FHMT | 0.7271 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7243 |
| Honey Bee Toxicity | Low HBT | 0.6582 |
| Biodegradation | Ready biodegradable | 0.7562 |
| Acute Oral Toxicity | III | 0.6736 |
| Carcinogenicity (Three-class) | Non-required | 0.7588 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1675 | LogS |
| Caco-2 Permeability | 0.8525 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9053 | LD50, mol/kg |
| Fish Toxicity | 2.8458 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7052 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Phenylalanine and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylalanine or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Primary amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
From ClassyFire