(Z)-1,1-Diethoxy-4-decene
| Common Name: |
(Z)-1,1-Diethoxy-4-decene |
| IUPAC Name: |
(Z)-1,1-diethoxydec-4-ene |
| Molecular Formula: |
C14H28O2 |
| SMILES: |
CCCCCC=CCCC(OCC)OCC |
| Inchi: |
1S/C14H28O2/c1-4-7-8-9-10-11-12-13-14(15-5-2)16-6-3/h10-11,14H,4-9,12-13H2,1-3H3/b11-10- |
| Inchi Key: |
PJGNMGFVWOAXQU-KHPPLWFESA-N |
| Cas No: |
73545-19-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
228.37 |
| Mass (g/mol) |
228.209 |
| Molar Refractivity |
71.11 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
11 |
| Rings |
|
| TPSA |
18.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
63.00 @ 15.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.013 |
| Vapor Density (Air =1) |
>1 |
| Fraction Csp3 |
0.86 |
| LogP |
4.302 |
| iLOGP |
4.01 |
| XLOGP3 |
4.58 |
| WLOGP |
4.30 |
| MLOGP |
3.28 |
| ESOL Log S |
-3.42 |
| ESOL Solubility (mg/ml) |
0.088 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.69 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.91 |
| Silicos-IT Solubility (mg/ml) |
0.03 |
| 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) |
-4.44 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.942 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.832 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
