L-TYROSINE ETHYL ESTER HYDROCHLORIDE
General Information
| Mainterm | L-TYROSINE ETHYL ESTER HYDROCHLORIDE |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 4089-07-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 2724939 |
| IUPAC Name | ethyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride |
| InChI | InChI=1S/C11H15NO3.ClH/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8;/h3-6,10,13H,2,7,12H2,1H3;1H/t10-;/m0./s1 |
| InChI Key | BQULAXAVRFIAHN-PPHPATTJSA-N |
| Canonical SMILES | CCOC(=O)C(CC1=CC=C(C=C1)O)N.Cl |
| Molecular Formula | C11H16ClNO3 |
| Wikipedia | tyrosine ethyl ester hydrochloride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 245.703 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 200.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y M A A E 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 z h m A Y y D o B A B g C I A i D S C A A C A A A g I A A I i I G G C I g K J j K C k R O D c A A k 0 B E I m A e Y y K C 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 | 72.6 |
| Monoisotopic Mass | 245.082 |
| Exact Mass | 245.082 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.7697 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5281 |
| P-glycoprotein Substrate | Non-substrate | 0.5800 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9765 |
| Non-inhibitor | 0.9561 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8312 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6630 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7547 |
| CYP450 2D6 Substrate | Non-substrate | 0.7434 |
| CYP450 3A4 Substrate | Non-substrate | 0.6375 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5139 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9146 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8474 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7371 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7616 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8013 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9642 |
| Non-inhibitor | 0.9184 | |
| AMES Toxicity | Non AMES toxic | 0.6207 |
| Carcinogens | Non-carcinogens | 0.7476 |
| Fish Toxicity | High FHMT | 0.7945 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9566 |
| Honey Bee Toxicity | Low HBT | 0.5186 |
| Biodegradation | Not ready biodegradable | 0.8001 |
| Acute Oral Toxicity | III | 0.7238 |
| Carcinogenicity (Three-class) | Non-required | 0.6787 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2384 | LogS |
| Caco-2 Permeability | 0.5582 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5022 | LD50, mol/kg |
| Fish Toxicity | 1.4281 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2158 | 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 | Tyrosine and derivatives |
| Alternative Parents |
|
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Tyrosine or derivatives - Phenylalanine or derivatives - Alpha-amino acid ester - Amphetamine or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Phenol - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Primary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Hydrochloride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
From ClassyFire