Citral propylene glycol acetal
| Common Name: |
Citral propylene glycol acetal |
| IUPAC Name: |
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methyl-1,3-dioxolane |
| Molecular Formula: |
C14H24O2 |
| SMILES: |
CC1COC(O1)C=C(C)CCC=C(C)C |
| Inchi: |
1S/C13H22O2/c1-10(2)6-5-7-11(3)8-13-14-9-12(4)15-13/h6,8,12-13H,5,7,9H2,1-4H3/b11-8+ |
| Inchi Key: |
DWZRENGNFQNWQZ-DHZHZOJOSA-N |
| Cas No: |
10444-50-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
224.34 |
| Mass (g/mol) |
210.162 |
| Molar Refractivity |
69.75 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
8 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
265.00 to 266.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.015 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.64 |
| LogP |
3.441 |
| iLOGP |
3.79 |
| XLOGP3 |
4.87 |
| WLOGP |
4.02 |
| MLOGP |
3.48 |
| ESOL Log S |
-3.77 |
| ESOL Solubility (mg/ml) |
0.038 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-5.16 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.33 |
| Silicos-IT Solubility (mg/ml) |
0.11 |
| 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) |
-4.21 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.635 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
1.46 |
| 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 |
