Hydroxycitronellal diethyl acetal
| Common Name: |
Hydroxycitronellal diethyl acetal |
| IUPAC Name: |
8,8-diethoxy-2,6-dimethyloctan-2-ol |
| Molecular Formula: |
C14H30O3 |
| SMILES: |
CCOC(CC(C)CCCC(C)(C)O)OCC |
| Inchi: |
1S/C14H30O3/c1-6-16-13(17-7-2)11-12(3)9-8-10-14(4,5)15/h12-13,15H,6-11H2,1-5H3 |
| Inchi Key: |
XOJDKWNFMFCXNE-UHFFFAOYSA-N |
| Cas No: |
7779-94-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
246.39 |
| Mass (g/mol) |
246.219 |
| Molar Refractivity |
72.78 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
10 |
| Rings |
|
| TPSA |
38.69 |
| Hetero Atoms |
3 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
260.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000043 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
3.353 |
| iLOGP |
3.69 |
| XLOGP3 |
3.17 |
| WLOGP |
3.35 |
| MLOGP |
2.55 |
| ESOL Log S |
-2.70 |
| ESOL Solubility (mg/ml) |
0.486 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.65 |
| Ali Solubility (mg/ml) |
0.05 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.30 |
| Silicos-IT Solubility (mg/ml) |
0.12 |
| 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) |
-5.55 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.061 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.889 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
