L-ORNITHINE MONOCHLOROHYDRATE/ORNITHINE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | L-ORNITHINE MONOCHLOROHYDRATE/ORNITHINE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 3184-13-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 76654 |
| IUPAC Name | (2S)-2,5-diaminopentanoic acid;hydrochloride |
| InChI | InChI=1S/C5H12N2O2.ClH/c6-3-1-2-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/t4-;/m0./s1 |
| InChI Key | GGTYBZJRPHEQDG-WCCKRBBISA-N |
| Canonical SMILES | C(CC(C(=O)O)N)CN.Cl |
| Molecular Formula | C5H13ClN2O2 |
| Wikipedia | ornithine hydrochloride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.621 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 95.0 |
| 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 C Y E Q 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 | 168.067 |
| Exact Mass | 168.067 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.8281 |
| Human Intestinal Absorption | HIA+ | 0.9483 |
| Caco-2 Permeability | Caco2- | 0.6904 |
| P-glycoprotein Substrate | Non-substrate | 0.7043 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9838 |
| Non-inhibitor | 0.9666 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8875 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5212 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8105 |
| CYP450 2D6 Substrate | Non-substrate | 0.7728 |
| CYP450 3A4 Substrate | Non-substrate | 0.7768 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9090 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9408 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9547 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9136 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8266 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9899 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9757 |
| Non-inhibitor | 0.9591 | |
| AMES Toxicity | AMES toxic | 0.9603 |
| Carcinogens | Non-carcinogens | 0.7568 |
| Fish Toxicity | Low FHMT | 0.8285 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9486 |
| Honey Bee Toxicity | Low HBT | 0.7178 |
| Biodegradation | Ready biodegradable | 0.6187 |
| Acute Oral Toxicity | III | 0.4863 |
| Carcinogenicity (Three-class) | Non-required | 0.6603 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8768 | LogS |
| Caco-2 Permeability | 0.5904 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9242 | LD50, mol/kg |
| Fish Toxicity | 2.6076 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6624 | 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 - Fatty acid - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Hydrochloride - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Organopnictogen 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