PHENETHYLAMINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PHENETHYLAMINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 64-04-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 1001 |
| IUPAC Name | 2-phenylethanamine |
| InChI | InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 |
| InChI Key | BHHGXPLMPWCGHP-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CCN |
| Molecular Formula | C8H11N |
| Wikipedia | phenethylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 121.183 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 65.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y 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 w A A A A A A A A A A A B A A A A H A A Q A A A A D A D B G A Q w A I B A A A C A A i B C A A A C A A A g A A A I i I A A A I g I I C K A k R G A I A A g k A A I i A c Q g I A 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 | 26.0 |
| Monoisotopic Mass | 121.089 |
| Exact Mass | 121.089 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9170 |
| Human Intestinal Absorption | HIA+ | 0.9922 |
| Caco-2 Permeability | Caco2+ | 0.8727 |
| P-glycoprotein Substrate | Non-substrate | 0.7278 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9554 |
| Non-inhibitor | 0.9583 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5457 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9282 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8715 |
| CYP450 2D6 Substrate | Substrate | 0.7492 |
| CYP450 3A4 Substrate | Non-substrate | 0.8103 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7954 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6381 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.5899 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5387 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8292 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7137 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7742 |
| Non-inhibitor | 0.8215 | |
| AMES Toxicity | Non AMES toxic | 0.8422 |
| Carcinogens | Non-carcinogens | 0.6999 |
| Fish Toxicity | Low FHMT | 0.7409 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6579 |
| Honey Bee Toxicity | Low HBT | 0.5428 |
| Biodegradation | Ready biodegradable | 0.7494 |
| Acute Oral Toxicity | II | 0.6383 |
| Carcinogenicity (Three-class) | Non-required | 0.7370 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0195 | LogS |
| Caco-2 Permeability | 1.6842 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2728 | LD50, mol/kg |
| Fish Toxicity | 2.0770 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0499 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenethylamines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenethylamines |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenethylamine - 2-arylethylamine - Aralkylamine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. |
From ClassyFire
Targets
- General Function:
- Tryptamine:oxygen oxidoreductase (deaminating) activity
- Specific Function:
- The enzyme prefers aromatic over aliphatic amines.
- Gene Name:
- tynA
- Uniprot ID:
- P46883
- Molecular Weight:
- 84378.17 Da
- General Function:
- Serine-type endopeptidase activity
- Specific Function:
- In the ileum, may be involved in defensin processing, including DEFA5.
- Gene Name:
- PRSS2
- Uniprot ID:
- P07478
- Molecular Weight:
- 26487.55 Da
- General Function:
- Serine-type endopeptidase activity
- Specific Function:
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form against all of these substrates.
- Gene Name:
- PRSS1
- Uniprot ID:
- P07477
- Molecular Weight:
- 26557.88 Da
From T3DB