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 |