2-Hydroperoxy-1-oct-1-en-3-yloxyperoxyoctane
| Common Name: |
2-Hydroperoxy-1-oct-1-en-3-yloxyperoxyoctane |
| IUPAC Name: |
2-hydroperoxy-1-oct-1-en-3-yloxyperoxyoctane |
| Molecular Formula: |
C16H32O5 |
| SMILES: |
CCCCCCC(COOOC(CCCCC)C=C)OO |
| Inchi: |
1S/C16H32O5/c1-4-7-9-11-13-16(19-17)14-18-21-20-15(6-3)12-10-8-5-2/h6,15-17H,3-5,7-14H2,1-2H3 |
| Inchi Key: |
LAHFGVNFBLQIPY-UHFFFAOYSA-N |
| Cas No: |
72755-76-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
304.42 |
| Mass (g/mol) |
304.225 |
| Molar Refractivity |
84.46 |
| Net Charge |
|
| HBD |
1 |
| HBA |
5 |
| Rt Bonds |
16 |
| Rings |
|
| TPSA |
57.15 |
| Hetero Atoms |
5 |
| Heavy Atoms |
21 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.88 |
| LogP |
4.83 |
| iLOGP |
4.77 |
| XLOGP3 |
5.49 |
| WLOGP |
4.83 |
| MLOGP |
3.26 |
| ESOL Log S |
-4.13 |
| ESOL Solubility (mg/ml) |
0.023 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-6.45 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-3.62 |
| Silicos-IT Solubility (mg/ml) |
0.07 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-4.26 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.834 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.072 |
| Carcinogenicity (Binary) |
1 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
1 |
| 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 |
