1,5-Undecadien-4-ol, 4-acetate
| Common Name: |
1,5-Undecadien-4-ol, 4-acetate |
| IUPAC Name: |
undeca-1,5-dien-4-yl acetate |
| Molecular Formula: |
C13H22O2 |
| SMILES: |
CCCCCC=CC(CC=C)OC(=O)C |
| Inchi: |
1S/C13H22O2/c1-4-6-7-8-9-11-13(10-5-2)15-12(3)14/h5,9,11,13H,2,4,6-8,10H2,1,3H3 |
| Inchi Key: |
ZONKUAQAAHCPFG-UHFFFAOYSA-N |
| Cas No: |
64677-48-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
210.31 |
| Mass (g/mol) |
210.162 |
| Molar Refractivity |
64.94 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
9 |
| Rings |
|
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
271.00 to 272.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.007 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.62 |
| LogP |
3.631 |
| iLOGP |
3.21 |
| XLOGP3 |
4.19 |
| WLOGP |
3.63 |
| MLOGP |
3.22 |
| ESOL Log S |
-3.19 |
| ESOL Solubility (mg/ml) |
0.136 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.45 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.96 |
| Silicos-IT Solubility (mg/ml) |
0.23 |
| 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) |
-4.61 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.73 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.677 |
| 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 |
