1-Butyl-5-carboxypentyl 6-decenoate
| Common Name: |
1-Butyl-5-carboxypentyl 6-decenoate |
| IUPAC Name: |
6-[(E)-dec-6-enoyl]oxydecanoic acid |
| Molecular Formula: |
C20H36O4 |
| SMILES: |
CCCCC(CCCCC(=O)O)OC(=O)CCCC/C=C/CCC |
| Inchi: |
1S/C20H36O4/c1-3-5-7-8-9-10-11-17-20(23)24-18(14-6-4-2)15-12-13-16-19(21)22/h7-8,18H,3-6,9-17H2,1-2H3,(H,21,22)/b8-7+ |
| Inchi Key: |
BAGORNXZZUTBGV-BQYQJAHWSA-N |
| Cas No: |
85392-06-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
340.50 |
| Mass (g/mol) |
340.261 |
| Molar Refractivity |
100.84 |
| Net Charge |
|
| HBD |
1 |
| HBA |
4 |
| Rt Bonds |
17 |
| Rings |
|
| TPSA |
63.60 |
| Hetero Atoms |
|
| Heavy Atoms |
24 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
|
| iLOGP |
3.87 |
| XLOGP3 |
5.69 |
| WLOGP |
5.65 |
| MLOGP |
4.01 |
| ESOL Log S |
-4.41 |
| ESOL Solubility (mg/ml) |
0.013 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-6.79 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-5.08 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-4.34 |
| Bioavailability Score |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.004 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.898 |
| 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 |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
