2-(2-Methoxyethoxy)ethanol
| Common Name: |
2-(2-Methoxyethoxy)ethanol |
| IUPAC Name: |
2-(2-methoxyethoxy)ethanol |
| Molecular Formula: |
C5H12O3 |
| SMILES: |
COCCOCCO |
| Inchi: |
1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3 |
| Inchi Key: |
SBASXUCJHJRPEV-UHFFFAOYSA-N |
| Cas No: |
111-77-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
120.15 |
| Mass (g/mol) |
120.079 |
| Molar Refractivity |
29.48 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
38.69 |
| Hetero Atoms |
3 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
-70 |
| Boiling Point (°C@760.00mm Hg) |
191.00 to 198.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.118 |
| Vapor Density (Air =1) |
4.14 |
| Fraction Csp3 |
1.00 |
| LogP |
-0.358 |
| iLOGP |
1.68 |
| XLOGP3 |
-0.91 |
| WLOGP |
-0.36 |
| MLOGP |
-0.65 |
| ESOL Log S |
0.32 |
| ESOL Solubility (mg/ml) |
250 |
| ESOL Solubility (mol/l) |
2.08 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
0.58 |
| Ali Solubility (mg/ml) |
457 |
| Ali Solubility (mol/l) |
3.81 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
-0.74 |
| Silicos-IT Solubility (mg/ml) |
21.7 |
| Silicos-IT Solubility (mol/l) |
0.18 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.68 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.635 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.874 |
| 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 |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
