Diethanolamine lauryl ether sulfate
| Common Name: |
Diethanolamine lauryl ether sulfate |
| IUPAC Name: |
dodecyl hydrogen sulfate;ethane-1,2-diol;2-(2-hydroxyethylamino)ethanol |
| Molecular Formula: |
C18H43NO8S |
| SMILES: |
CCCCCCCCCCCCOS(=O)(=O)O.C(CO)NCCO.C(CO)O |
| Inchi: |
1S/C12H26O4S.C4H11NO2.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;6-3-1-5-2-4-7;3-1-2-4/h2-12H2,1H3,(H,13,14,15);5-7H,1-4H2;3-4H,1-2H2 |
| Inchi Key: |
CLLKUSRBGZGQSF-UHFFFAOYSA-N |
| Cas No: |
53568-66-4 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
1 |
| Veber Violations |
2 |
| Egan Violations |
1 |
| Muegge Violations |
3 |
| Name |
Value |
| Molecular Weight (g/mol) |
433.60 |
| Mass (g/mol) |
433.271 |
| Molar Refractivity |
111.94 |
| Net Charge |
|
| HBD |
6 |
| HBA |
9 |
| Rt Bonds |
17 |
| Rings |
|
| TPSA |
164.93 |
| Hetero Atoms |
|
| Heavy Atoms |
28 |
| 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 |
1.00 |
| LogP |
|
| iLOGP |
4.68 |
| XLOGP3 |
-0.25 |
| WLOGP |
2.34 |
| MLOGP |
0.05 |
| ESOL Log S |
-1.25 |
| ESOL Solubility (mg/ml) |
24.4 |
| ESOL Solubility (mol/l) |
0.056 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.76 |
| Ali Solubility (mg/ml) |
0.76 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.81 |
| Silicos-IT Solubility (mg/ml) |
0.07 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-9.12 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.673 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.7 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
