L-Histidine hydrochloride hydrate
| Common Name: |
L-Histidine hydrochloride hydrate |
| IUPAC Name: |
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride |
| Molecular Formula: |
C6H12ClN3O3 |
| SMILES: |
C1=C(NC=N1)C[C@@H](C(=O)O)N.O.Cl |
| Inchi: |
1S/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2/t5-;;/m0../s1 |
| Inchi Key: |
CMXXUDSWGMGYLZ-XRIGFGBMSA-N |
| Cas No: |
5934-29-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
209.63 |
| Mass (g/mol) |
209.057 |
| Molar Refractivity |
47.66 |
| Net Charge |
|
| HBD |
4 |
| HBA |
5 |
| Rt Bonds |
3 |
| Rings |
|
| TPSA |
101.23 |
| Hetero Atoms |
|
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
240 |
| Boiling Point (°C@760.00mm Hg) |
246.00 to 251.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
|
| iLOGP |
0.00 |
| XLOGP3 |
-2.91 |
| WLOGP |
0.10 |
| MLOGP |
-4.20 |
| ESOL Log S |
0.61 |
| ESOL Solubility (mg/ml) |
848 |
| ESOL Solubility (mol/l) |
4.05 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
1.34 |
| Ali Solubility (mg/ml) |
4610 |
| Ali Solubility (mol/l) |
22 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
-0.69 |
| Silicos-IT Solubility (mg/ml) |
43 |
| Silicos-IT Solubility (mol/l) |
0.21 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-9.64 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.256 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.49 |
| 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 |
