3,7-Dimethylocta-2,6-dienyl 3-oxobutanoate
| Common Name: |
3,7-Dimethylocta-2,6-dienyl 3-oxobutanoate |
| IUPAC Name: |
3,7-dimethylocta-2,6-dienyl 3-oxobutanoate |
| Molecular Formula: |
C8H14O3 |
| SMILES: |
CC(=CCCC(=CCOC(=O)CC(=O)C)C)C |
| Inchi: |
1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3 |
| Inchi Key: |
RYILZWKGLGVPOC-UHFFFAOYSA-N |
| Cas No: |
61759-64-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
158.19 |
| Mass (g/mol) |
238.157 |
| Molar Refractivity |
42.54 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
54.37 |
| Hetero Atoms |
3 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
336.00 to 337.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000115 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.75 |
| LogP |
3.201 |
| iLOGP |
1.45 |
| XLOGP3 |
0.56 |
| WLOGP |
1.61 |
| MLOGP |
0.97 |
| ESOL Log S |
-0.78 |
| ESOL Solubility (mg/ml) |
26.4 |
| ESOL Solubility (mol/l) |
0.167 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.27 |
| Ali Solubility (mg/ml) |
8.42 |
| Ali Solubility (mol/l) |
0.05 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.60 |
| Silicos-IT Solubility (mg/ml) |
3.96 |
| Silicos-IT Solubility (mol/l) |
0.03 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.87 |
| Bioavailability Score |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.557 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.589 |
| 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 |
