[(3E)-3,7-Dimethylocta-3,6-dienyl] 3-methylbutanoate
| Common Name: |
[(3E)-3,7-Dimethylocta-3,6-dienyl] 3-methylbutanoate |
| IUPAC Name: |
[(3E)-3,7-dimethylocta-3,6-dienyl] 3-methylbutanoate |
| Molecular Formula: |
C15H26O2 |
| SMILES: |
CC(C)CC(=O)OCC/C(=C/CC=C(C)C)/C |
| Inchi: |
1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7-8,13H,6,9-11H2,1-5H3/b14-8+ |
| Inchi Key: |
BBEADJUJSGDTDD-RIYZIHGNSA-N |
| Cas No: |
109-20-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
238.37 |
| Mass (g/mol) |
238.193 |
| Molar Refractivity |
74.56 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
8 |
| Rings |
|
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
276.00 to 278.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
8.1 |
| Fraction Csp3 |
0.67 |
| LogP |
4.268 |
| iLOGP |
3.75 |
| XLOGP3 |
4.90 |
| WLOGP |
4.27 |
| MLOGP |
3.74 |
| ESOL Log S |
-3.88 |
| ESOL Solubility (mg/ml) |
0.032 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-5.19 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.36 |
| Silicos-IT Solubility (mg/ml) |
0.1 |
| 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) |
-4.28 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.828 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.055 |
| 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 |
