Carbonic acid, 4-cycloocten-1-yl methyl ester
| Common Name: |
Carbonic acid, 4-cycloocten-1-yl methyl ester |
| IUPAC Name: |
[(4Z)-cyclooct-4-en-1-yl] methyl carbonate |
| Molecular Formula: |
C10H16O3 |
| SMILES: |
COC(=O)OC1CCCC=CCC1 |
| Inchi: |
1S/C10H16O3/c1-12-10(11)13-9-7-5-3-2-4-6-8-9/h2-3,9H,4-8H2,1H3/b3-2- |
| Inchi Key: |
LDHHCYCOENSXIM-IHWYPQMZSA-N |
| Cas No: |
87731-18-8 |
| Name |
Value |
| Lipinski Violations |
|
| Ghose Violations |
|
| Veber Violations |
|
| Egan Violations |
|
| Muegge Violations |
|
| Name |
Value |
| Molecular Weight (g/mol) |
184.23 |
| Mass (g/mol) |
184.109 |
| Molar Refractivity |
|
| Net Charge |
-1 |
| HBD |
|
| HBA |
3 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
35.50 |
| Hetero Atoms |
3 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
|
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
279.45 |
| Vapor Pressure (mmHg@25.00 °C) |
0.004000 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.70 |
| LogP |
2.818 |
| iLOGP |
|
| XLOGP3 |
|
| WLOGP |
|
| MLOGP |
|
| ESOL Log S |
|
| ESOL Solubility (mg/ml) |
|
| ESOL Solubility (mol/l) |
|
| ESOL Class: esol_class |
null |
| Ali Log S |
|
| Ali Solubility (mg/ml) |
|
| Ali Solubility (mol/l) |
|
| Ali Class |
null |
| Silicos-IT LogSw |
|
| Silicos-IT Solubility (mg/ml) |
|
| Silicos-IT Solubility (mol/l) |
|
| Silicos-IT Class |
null |
| Name |
Value |
| GI Absorption |
null |
| BBB Permeable |
|
| PgP Substrate |
|
| Log Kp (cm/s) |
|
| Bioavailability Score |
|
| Caco2 |
|
| Human Intestinal Absorption |
|
| Plasm Protein Binding |
|
| CYP1A2 Inhibitor |
|
| CYP2C19 Inhibitor |
|
| CYP2C9 Inhibitor |
|
| CYP2D6 inhibitor |
|
| CYP3A4 inhibitor |
|
| Ames mutagenesis |
|
| Acute Oral Toxicity |
|
| Carcinogenicity (Binary) |
|
| Carcinogenicity (Trinary) |
null |
| Eye Irritation |
|
| Hepatotoxicity |
|
| Androgen Receptor Binding |
|
| Aromatase Binding |
|
| Estrogen Receptor Binding |
|
| Glucocorticoid Receptor Binding |
|
| Thyroid Receptor Binding |
|
| BRCP inhibitor |
|
| BSEP inhibitor |
|
| OATP1B1 inhibitor |
|
| OATP1B3 inhibitor |
|
| OATP2B1 inhibitor |
|
| OCT1 inhibitor |
|
| OCT2 inhibitor |
|
