L-Cystine dihydrochloride
| Common Name: |
L-Cystine dihydrochloride |
| IUPAC Name: |
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;dihydrochloride |
| Molecular Formula: |
C6H14Cl2N2O4S2 |
| SMILES: |
C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N.Cl.Cl |
| Inchi: |
1S/C6H12N2O4S2.2ClH/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);2*1H/t3-,4-;;/m0../s1 |
| Inchi Key: |
HHGZUQPEIHGQST-RGVONZFCSA-N |
| Cas No: |
30925--07-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
313.22 |
| Mass (g/mol) |
311.977 |
| Molar Refractivity |
69.03 |
| Net Charge |
|
| HBD |
4 |
| HBA |
6 |
| Rt Bonds |
7 |
| Rings |
|
| TPSA |
177.24 |
| Hetero Atoms |
|
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
467.00 to 469.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
|
| iLOGP |
0.00 |
| XLOGP3 |
-3.48 |
| WLOGP |
0.80 |
| MLOGP |
-5.14 |
| ESOL Log S |
0.87 |
| ESOL Solubility (mg/ml) |
2330 |
| ESOL Solubility (mol/l) |
7.45 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
0.34 |
| Ali Solubility (mg/ml) |
682 |
| Ali Solubility (mol/l) |
2.18 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
0.95 |
| Silicos-IT Solubility (mg/ml) |
2820 |
| Silicos-IT Solubility (mol/l) |
9.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-10.68 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
-0.096 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.348 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
