Hydroxycitronellal propyleneglycol acetal
| Common Name: |
Hydroxycitronellal propyleneglycol acetal |
| IUPAC Name: |
2,6-dimethyl-7-(4-methyl-1,3-dioxolan-2-yl)heptan-2-ol |
| Molecular Formula: |
C12H24O2 |
| SMILES: |
CC1COC(O1)CC(C)CCCC(C)(C)O |
| Inchi: |
1S/C13H26O3/c1-10(6-5-7-13(3,4)14)8-12-15-9-11(2)16-12/h10-12,14H,5-9H2,1-4H3 |
| Inchi Key: |
AKZXNDJMPSPJQM-UHFFFAOYSA-N |
| Cas No: |
93804-64-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
200.32 |
| Mass (g/mol) |
230.188 |
| Molar Refractivity |
59.93 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
18.46 |
| Hetero Atoms |
3 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
306.00 to 307.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000072 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
2.715 |
| iLOGP |
3.06 |
| XLOGP3 |
2.26 |
| WLOGP |
3.01 |
| MLOGP |
2.09 |
| ESOL Log S |
-2.31 |
| ESOL Solubility (mg/ml) |
0.986 |
| ESOL Solubility (mol/l) |
0.005 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.28 |
| Ali Solubility (mg/ml) |
1.04 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.78 |
| Silicos-IT Solubility (mg/ml) |
0.34 |
| 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) |
-5.92 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.933 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.767 |
| 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 |
