L-Cysteine hydrochloride monohydrate
| Common Name: |
L-Cysteine hydrochloride monohydrate |
| IUPAC Name: |
(2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride |
| Molecular Formula: |
C3H10ClNO3S |
| SMILES: |
C([C@@H](C(=O)O)N)S.O.Cl |
| Inchi: |
1S/C3H7NO2S.ClH.H2O/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H;1H2/t2-;;/m0../s1 |
| Inchi Key: |
QIJRTFXNRTXDIP-JIZZDEOASA-N |
| Cas No: |
7048-04--6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
3 |
| Name |
Value |
| Molecular Weight (g/mol) |
175.63 |
| Mass (g/mol) |
175.007 |
| Molar Refractivity |
38.96 |
| Net Charge |
|
| HBD |
3 |
| HBA |
4 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
111.35 |
| Hetero Atoms |
|
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
293.00 to 295.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000411 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
|
| iLOGP |
0.00 |
| XLOGP3 |
-2.16 |
| WLOGP |
0.07 |
| MLOGP |
-3.46 |
| ESOL Log S |
0.56 |
| ESOL Solubility (mg/ml) |
643 |
| ESOL Solubility (mol/l) |
3.66 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
0.35 |
| Ali Solubility (mg/ml) |
395 |
| Ali Solubility (mol/l) |
2.25 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
0.59 |
| Silicos-IT Solubility (mg/ml) |
682 |
| Silicos-IT Solubility (mol/l) |
3.88 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-8.90 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
0.01 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
2.564 |
| 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 |
