1,1,5-Trimethylhepta-4,6-dienyl acetate
| Common Name: |
1,1,5-Trimethylhepta-4,6-dienyl acetate |
| IUPAC Name: |
[(5E)-2,6-dimethylocta-5,7-dien-2-yl] acetate |
| Molecular Formula: |
C12H20O2 |
| SMILES: |
CC(=CCCC(C)(C)OC(=O)C)C=C |
| Inchi: |
1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6,8H,1,7,9H2,2-5H3/b10-8+ |
| Inchi Key: |
JAVBVYXSVDXAQK-CSKARUKUSA-N |
| Cas No: |
72214-23-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
196.29 |
| Mass (g/mol) |
196.146 |
| Molar Refractivity |
60.17 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
220.00 to 221.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.114 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.58 |
| LogP |
3.241 |
| iLOGP |
3.16 |
| XLOGP3 |
3.46 |
| WLOGP |
3.24 |
| MLOGP |
2.95 |
| ESOL Log S |
-2.84 |
| ESOL Solubility (mg/ml) |
0.283 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.69 |
| Ali Solubility (mg/ml) |
0.04 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.52 |
| Silicos-IT Solubility (mg/ml) |
0.6 |
| 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) |
-5.04 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.856 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.054 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| 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 |
