Polyoxyethylene sorbitan monooleate
| Common Name: |
Polyoxyethylene sorbitan monooleate |
| IUPAC Name: |
2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate |
| Molecular Formula: |
C13H20O |
| SMILES: |
CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO |
| Inchi: |
1S/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-26-28(38-21-18-33)32-31(41-23-20-35)29(27-42-32)39-22-19-34/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9+ |
| Inchi Key: |
HDTIFOGXOGLRCB-MDZDMXLPSA-N |
| Cas No: |
9005-65-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
192.30 |
| Mass (g/mol) |
604.419 |
| Molar Refractivity |
61.48 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
10 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
695.00 to 696.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.62 |
| LogP |
4.115 |
| iLOGP |
2.81 |
| XLOGP3 |
3.85 |
| WLOGP |
3.51 |
| MLOGP |
2.94 |
| ESOL Log S |
-3.33 |
| ESOL Solubility (mg/ml) |
0.091 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.90 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.65 |
| Silicos-IT Solubility (mg/ml) |
0.43 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.74 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.721 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.779 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
