1,1-Bis(tert-butylperoxy)cyclohexane
| Common Name: |
1,1-Bis(tert-butylperoxy)cyclohexane |
| IUPAC Name: |
1,1-bis(tert-butylperoxy)cyclohexane |
| Molecular Formula: |
C14H28O4 |
| SMILES: |
CC(C)(C)OOC1(CCCCC1)OOC(C)(C)C |
| Inchi: |
1S/C14H28O4/c1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h7-11H2,1-6H3 |
| Inchi Key: |
HSLFISVKRDQEBY-UHFFFAOYSA-N |
| Cas No: |
3006-86-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
260.37 |
| Mass (g/mol) |
260.199 |
| Molar Refractivity |
71.75 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
36.92 |
| Hetero Atoms |
4 |
| Heavy Atoms |
18 |
| 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 |
1.00 |
| LogP |
4.14 |
| iLOGP |
3.84 |
| XLOGP3 |
3.72 |
| WLOGP |
4.14 |
| MLOGP |
2.93 |
| ESOL Log S |
-3.40 |
| ESOL Solubility (mg/ml) |
0.103 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.19 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.92 |
| Silicos-IT Solubility (mg/ml) |
0.31 |
| 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) |
-5.25 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.934 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.226 |
| Carcinogenicity (Binary) |
1 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| 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 |
