10-Undecenoic acid, 3,7-dimethyl-2,6-octadienyl ester
| Common Name: |
10-Undecenoic acid, 3,7-dimethyl-2,6-octadienyl ester |
| IUPAC Name: |
[(2E)-3,7-dimethylocta-2,6-dienyl] undec-10-enoate |
| Molecular Formula: |
C21H36O2 |
| SMILES: |
CC(=CCCC(=CCOC(=O)CCCCCCCCC=C)C)C |
| Inchi: |
1S/C21H36O2/c1-5-6-7-8-9-10-11-12-16-21(22)23-18-17-20(4)15-13-14-19(2)3/h5,14,17H,1,6-13,15-16,18H2,2-4H3/b20-17+ |
| Inchi Key: |
LUZKKLNTWSGPEE-LVZFUZTISA-N |
| Cas No: |
68892-05-7 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
1 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
320.51 |
| Mass (g/mol) |
320.272 |
| Molar Refractivity |
102.92 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
15 |
| Rings |
|
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
23 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
401.00 to 404.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
6.529 |
| iLOGP |
5.28 |
| XLOGP3 |
7.58 |
| WLOGP |
6.53 |
| MLOGP |
5.06 |
| ESOL Log S |
-5.61 |
| ESOL Solubility (mg/ml) |
0.001 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-7.97 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-5.79 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-2.87 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.854 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.948 |
| 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 |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
