Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, ethyl ester
| Common Name: |
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, ethyl ester |
| IUPAC Name: |
ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate |
| Molecular Formula: |
C18H18O3 |
| SMILES: |
CCOC(=O)C1CC2CC1C=C2 |
| Inchi: |
1S/C10H14O2/c1-2-12-10(11)9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3 |
| Inchi Key: |
FCCGTJAGEHZPBF-UHFFFAOYSA-N |
| Cas No: |
10138-32-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
282.33 |
| Mass (g/mol) |
166.099 |
| Molar Refractivity |
83.03 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
7 |
| Rings |
2 |
| TPSA |
35.53 |
| Hetero Atoms |
2 |
| Heavy Atoms |
21 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
216.20 |
| Vapor Pressure (mmHg@25.00 °C) |
0.1 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.17 |
| LogP |
1.762 |
| iLOGP |
3.25 |
| XLOGP3 |
4.08 |
| WLOGP |
3.57 |
| MLOGP |
3.71 |
| ESOL Log S |
-4.12 |
| ESOL Solubility (mg/ml) |
0.021 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.53 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-5.98 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.13 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.583 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.187 |
| 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 |
