Citronellyl ethyl oxalate
| Common Name: |
Citronellyl ethyl oxalate |
| IUPAC Name: |
2-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl oxalate |
| Molecular Formula: |
C14H24O4 |
| SMILES: |
CCOC(=O)C(=O)OCCC(C)CCC=C(C)C |
| Inchi: |
1S/C14H24O4/c1-5-17-13(15)14(16)18-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3 |
| Inchi Key: |
VCHQSPDXMJAXJI-UHFFFAOYSA-N |
| Cas No: |
60788-25-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
256.34 |
| Mass (g/mol) |
256.167 |
| Molar Refractivity |
71.51 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
10 |
| Rings |
|
| TPSA |
52.60 |
| Hetero Atoms |
4 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
320.00 to 321.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.71 |
| LogP |
2.865 |
| iLOGP |
3.71 |
| XLOGP3 |
4.42 |
| WLOGP |
2.87 |
| MLOGP |
2.56 |
| ESOL Log S |
-3.55 |
| ESOL Solubility (mg/ml) |
0.072 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-5.24 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.97 |
| Silicos-IT Solubility (mg/ml) |
0.27 |
| 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) |
-4.73 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.725 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.261 |
| 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 |
