L-(+)-Lysine monohydrochloride
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | L-(+)-Lysine monohydrochloride |
| CAS number | 657-27-2 |
| COE number | 11947 |
| Flavouring type | substances |
| FL No. | 17.031 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 69568 |
| IUPAC Name | (2S)-2,6-diaminohexanoic acid;hydrochloride |
| InChI | InChI=1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m0./s1 |
| InChI Key | BVHLGVCQOALMSV-JEDNCBNOSA-N |
| Canonical SMILES | C(CCN)CC(C(=O)O)N.Cl |
| Molecular Formula | C6H15ClN2O2 |
| Wikipedia | lysine hydrochloride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.648 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 106.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j 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 A A A A A A A A A A A A A A A A A H g A Q C A A A C C j B g A Q A C A B A A g A I A A C Q C A A A A A A A A A A A A I G A A A A C A B I A g A A A Q A A E E A A A A A G Y S 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 A A A = = |
| Topological Polar Surface Area | 89.3 |
| Monoisotopic Mass | 182.082 |
| Exact Mass | 182.082 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.7876 |
| Human Intestinal Absorption | HIA+ | 0.9508 |
| Caco-2 Permeability | Caco2- | 0.7129 |
| P-glycoprotein Substrate | Non-substrate | 0.6455 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9843 |
| Non-inhibitor | 0.9618 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8908 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4815 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8146 |
| CYP450 2D6 Substrate | Non-substrate | 0.7736 |
| CYP450 3A4 Substrate | Non-substrate | 0.7832 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8630 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9392 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9498 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9139 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8239 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9871 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9675 |
| Non-inhibitor | 0.9426 | |
| AMES Toxicity | AMES toxic | 0.9652 |
| Carcinogens | Non-carcinogens | 0.7701 |
| Fish Toxicity | Low FHMT | 0.6755 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8686 |
| Honey Bee Toxicity | Low HBT | 0.7251 |
| Biodegradation | Ready biodegradable | 0.5235 |
| Acute Oral Toxicity | III | 0.5043 |
| Carcinogenicity (Three-class) | Non-required | 0.5751 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3155 | LogS |
| Caco-2 Permeability | 0.6085 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0719 | LD50, mol/kg |
| Fish Toxicity | 2.7655 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5214 | 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 - Alpha amino acids |
| Direct Parent | L-alpha-amino acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | L-alpha-amino acid - Medium-chain fatty acid - Amino fatty acid - Fatty acid - Fatty acyl - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Hydrochloride - Hydrocarbon derivative - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. |
From ClassyFire