Perillaldehyde propyleneglycol acetal
| Common Name: |
Perillaldehyde propyleneglycol acetal |
| IUPAC Name: |
4-methyl-2-(4-prop-1-en-2-ylcyclohexen-1-yl)-1,3-dioxolane |
| Molecular Formula: |
C13H20O2 |
| SMILES: |
CC1COC(O1)C2=CCC(CC2)C(=C)C |
| Inchi: |
1S/C13H20O2/c1-9(2)11-4-6-12(7-5-11)13-14-8-10(3)15-13/h6,10-11,13H,1,4-5,7-8H2,2-3H3 |
| Inchi Key: |
WLEMGLXEMVZVIX-UHFFFAOYSA-N |
| Cas No: |
121199-28-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
208.30 |
| Mass (g/mol) |
208.146 |
| Molar Refractivity |
61.60 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
2 |
| TPSA |
18.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
302.00 to 304.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.69 |
| LogP |
3.05 |
| iLOGP |
3.16 |
| XLOGP3 |
2.84 |
| WLOGP |
3.05 |
| MLOGP |
2.52 |
| ESOL Log S |
-2.79 |
| ESOL Solubility (mg/ml) |
0.339 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.89 |
| Ali Solubility (mg/ml) |
0.27 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.14 |
| Silicos-IT Solubility (mg/ml) |
1.5 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.55 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.683 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.267 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
