(+/-)-N-LACTOYLTYRAMINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | (+/-)-N-LACTOYLTYRAMINE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 781674-18-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 69297245 |
| IUPAC Name | 2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]propanamide |
| InChI | InChI=1S/C11H15NO3/c1-8(13)11(15)12-7-6-9-2-4-10(14)5-3-9/h2-5,8,13-14H,6-7H2,1H3,(H,12,15) |
| InChI Key | UCBDNGDXEQXYDK-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(=O)NCCC1=CC=C(C=C1)O)O |
| Molecular Formula | C11H15NO3 |
| Wikipedia | (+/-)-N-lactoyl tyramine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 209.245 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 200.0 |
| 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 B T h m A Y y B o L A A g C I A i F S E A I C A A A g I A A I i I F O C I g K N i K C k R O E c A A k 1 h G Y m A e Q w I A O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 69.6 |
| Monoisotopic Mass | 209.105 |
| Exact Mass | 209.105 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.5334 |
| Human Intestinal Absorption | HIA+ | 0.9852 |
| Caco-2 Permeability | Caco2- | 0.5564 |
| P-glycoprotein Substrate | Substrate | 0.5473 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9809 |
| Non-inhibitor | 0.8437 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8492 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8133 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7105 |
| CYP450 2D6 Substrate | Non-substrate | 0.6038 |
| CYP450 3A4 Substrate | Non-substrate | 0.5305 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9092 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8957 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9094 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8993 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9063 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8497 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9694 |
| Non-inhibitor | 0.7871 | |
| AMES Toxicity | AMES toxic | 0.5406 |
| Carcinogens | Non-carcinogens | 0.9235 |
| Fish Toxicity | Low FHMT | 0.8555 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5511 |
| Honey Bee Toxicity | Low HBT | 0.7366 |
| Biodegradation | Ready biodegradable | 0.5845 |
| Acute Oral Toxicity | III | 0.7495 |
| Carcinogenicity (Three-class) | Non-required | 0.7109 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6188 | LogS |
| Caco-2 Permeability | 0.4804 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7807 | LD50, mol/kg |
| Fish Toxicity | 2.3996 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8836 | pIGC50, ug/L |
From admetSAR