2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, acetate, (2E,7R,11R)-
| Common Name: |
2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, acetate, (2E,7R,11R)- |
| IUPAC Name: |
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate |
| Molecular Formula: |
C9H8O |
| SMILES: |
CC(C)CCCC(C)CCCC(C)CCCC(=CCOC(=O)C)C |
| Inchi: |
1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+/t19-,20-/m1/s1 |
| Inchi Key: |
JIGCTXHIECXYRJ-ILWBRPEASA-N |
| Cas No: |
10236-16-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
132.16 |
| Mass (g/mol) |
338.318 |
| Molar Refractivity |
41.54 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
17.07 |
| Hetero Atoms |
2 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
405.00 to 406.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.00 |
| LogP |
6.935 |
| iLOGP |
1.65 |
| XLOGP3 |
1.90 |
| WLOGP |
1.79 |
| MLOGP |
2.01 |
| ESOL Log S |
-2.17 |
| ESOL Solubility (mg/ml) |
0.897 |
| ESOL Solubility (mol/l) |
0.007 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-1.88 |
| Ali Solubility (mg/ml) |
1.74 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.40 |
| Silicos-IT Solubility (mg/ml) |
0.53 |
| 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) |
-5.76 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.977 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.926 |
| Carcinogenicity (Binary) |
1 |
| 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 |
