Cystine
Relevant Data
Food Additives Approved in the United States
General Information
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 595 |
| IUPAC Name | 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid |
| InChI | InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) |
| InChI Key | LEVWYRKDKASIDU-UHFFFAOYSA-N |
| Canonical SMILES | C(C(C(=O)O)N)SSCC(C(=O)O)N |
| Molecular Formula | C6H12N2O4S2 |
| Wikipedia | cystine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 240.292 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 7 |
| Complexity | 192.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j O A B g 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 Q Q C A A A C C j F w A S 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 A A A A A A A Q A 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 A = = |
| Topological Polar Surface Area | 177.0 |
| Monoisotopic Mass | 240.024 |
| Exact Mass | 240.024 |
| XLogP3 | None |
| XLogP3-AA | -6.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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- | 0.5098 |
| Human Intestinal Absorption | HIA+ | 0.7309 |
| Caco-2 Permeability | Caco2- | 0.7541 |
| P-glycoprotein Substrate | Non-substrate | 0.6060 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9749 |
| Non-inhibitor | 1.0000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9521 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5274 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9012 |
| CYP450 2D6 Substrate | Non-substrate | 0.8371 |
| CYP450 3A4 Substrate | Non-substrate | 0.8232 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8924 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8968 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9149 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9101 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6103 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9950 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9839 |
| Non-inhibitor | 0.9707 | |
| AMES Toxicity | Non AMES toxic | 0.5429 |
| Carcinogens | Non-carcinogens | 0.7810 |
| Fish Toxicity | High FHMT | 0.8757 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8677 |
| Honey Bee Toxicity | Low HBT | 0.6290 |
| Biodegradation | Ready biodegradable | 0.6280 |
| Acute Oral Toxicity | III | 0.6711 |
| Carcinogenicity (Three-class) | Non-required | 0.6211 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4434 | LogS |
| Caco-2 Permeability | -0.2446 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0474 | LD50, mol/kg |
| Fish Toxicity | 2.0638 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3124 | 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 | Cysteine and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Cysteine or derivatives - Alpha-amino acid - Dicarboxylic acid or derivatives - Organic disulfide - Dialkyldisulfide - Amino acid - Sulfenyl compound - Carboxylic acid - Hydrocarbon derivative - Organic nitrogen compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Amine - Organopnictogen compound - Organic oxide - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as cysteine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
From ClassyFire