Bisphenol A diglycidyl ether
| Common Name: |
Bisphenol A diglycidyl ether |
| IUPAC Name: |
2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane |
| Molecular Formula: |
C21H24O4 |
| SMILES: |
CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4 |
| Inchi: |
1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3 |
| Inchi Key: |
LCFVJGUPQDGYKZ-UHFFFAOYSA-N |
| Cas No: |
1675-54-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
340.41 |
| Mass (g/mol) |
340.167 |
| Molar Refractivity |
95.55 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
8 |
| Rings |
4 |
| TPSA |
43.52 |
| Hetero Atoms |
4 |
| Heavy Atoms |
25 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
44173 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
11.7 |
| Fraction Csp3 |
0.43 |
| LogP |
3.568 |
| iLOGP |
3.82 |
| XLOGP3 |
4.05 |
| WLOGP |
3.57 |
| MLOGP |
2.50 |
| ESOL Log S |
-4.33 |
| ESOL Solubility (mg/ml) |
0.016 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.67 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-6.12 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.50 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.885 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
2.295 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Danger |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
