Methylmethionine sulfonium chloride
| Common Name: |
Methylmethionine sulfonium chloride |
| IUPAC Name: |
[(3S)-3-amino-3-carboxypropyl]-dimethylsulfanium;chloride |
| Molecular Formula: |
C22H44O6 |
| SMILES: |
C[S+](C)CCC(C(=O)O)N.[Cl-] |
| Inchi: |
1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1 |
| Inchi Key: |
MYGVPKMVGSXPCQ-JEDNCBNOSA-N |
| Cas No: |
1115-84-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
404.58 |
| Mass (g/mol) |
199.043 |
| Molar Refractivity |
114.88 |
| Net Charge |
1 |
| HBD |
2 |
| HBA |
6 |
| Rt Bonds |
18 |
| Rings |
|
| TPSA |
93.06 |
| Hetero Atoms |
4 |
| Heavy Atoms |
28 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
134.00 to 139.00 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.91 |
| LogP |
-0.334 |
| iLOGP |
6.08 |
| XLOGP3 |
5.46 |
| WLOGP |
4.54 |
| MLOGP |
2.91 |
| ESOL Log S |
-4.60 |
| ESOL Solubility (mg/ml) |
0.01 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-7.17 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-3.31 |
| Silicos-IT Solubility (mg/ml) |
0.2 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-4.89 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
-0.119 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.629 |
| 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 |
