Phenylacetaldehyde glyceryl acetal
| Common Name: |
Phenylacetaldehyde glyceryl acetal |
| IUPAC Name: |
(2-benzyl-1,3-dioxolan-4-yl)methanol |
| Molecular Formula: |
C6H8N2 |
| SMILES: |
C1C(OC(O1)CC2=CC=CC=C2)CO |
| Inchi: |
1S/C11H14O3/c12-7-10-8-13-11(14-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2 |
| Inchi Key: |
ZPENOSKWEKGDCX-UHFFFAOYSA-N |
| Cas No: |
5694-72-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
108.14 |
| Mass (g/mol) |
194.094 |
| Molar Refractivity |
31.96 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
25.78 |
| Hetero Atoms |
3 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
302.00 to 304.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.00016 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
0.963 |
| iLOGP |
1.57 |
| XLOGP3 |
0.54 |
| WLOGP |
1.09 |
| MLOGP |
-0.14 |
| ESOL Log S |
-1.41 |
| ESOL Solubility (mg/ml) |
4.25 |
| ESOL Solubility (mol/l) |
0.039 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.65 |
| Ali Solubility (mg/ml) |
24 |
| Ali Solubility (mol/l) |
0.22 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.36 |
| Silicos-IT Solubility (mg/ml) |
0.47 |
| 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) |
-6.58 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.318 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
1.597 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Danger |
| 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 |
