DL-Lysine-6-13C dihydrochloride
| Common Name: |
DL-Lysine-6-13C dihydrochloride |
| IUPAC Name: |
2,6-diamino(613C)hexanoic acid;dihydrochloride |
| Molecular Formula: |
C6H16Cl2N2O2 |
| SMILES: |
C(C[13CH2]N)CC(C(=O)O)N.Cl.Cl |
| Inchi: |
1S/C6H14N2O2.2ClH/c7-4-2-1-3-5(8)6(9)10;;/h5H,1-4,7-8H2,(H,9,10);2*1H/i4+1;; |
| Inchi Key: |
JBBURJFZIMRPCZ-KBPZJAOKSA-N |
| Cas No: |
127488-93-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
220.10 |
| Mass (g/mol) |
219.062 |
| Molar Refractivity |
52.07 |
| Net Charge |
|
| HBD |
3 |
| HBA |
4 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
89.34 |
| Hetero Atoms |
|
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.83 |
| LogP |
|
| iLOGP |
0.00 |
| XLOGP3 |
-1.45 |
| WLOGP |
1.13 |
| MLOGP |
-1.99 |
| ESOL Log S |
0.04 |
| ESOL Solubility (mg/ml) |
241 |
| ESOL Solubility (mol/l) |
1.09 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
0.08 |
| Ali Solubility (mg/ml) |
263 |
| Ali Solubility (mol/l) |
1.19 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
-0.18 |
| Silicos-IT Solubility (mg/ml) |
145 |
| Silicos-IT Solubility (mol/l) |
0.66 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-8.67 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
0.39 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
2.545 |
| 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 |
