9-Ethylidene-3-oxatricyclo(6.2.1.02,7)undecane-4-one
| Common Name: |
9-Ethylidene-3-oxatricyclo(6.2.1.02,7)undecane-4-one |
| IUPAC Name: |
(9E)-9-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one |
| Molecular Formula: |
C12H16O2 |
| SMILES: |
CC=C1CC2CC1C3C2OC(=O)CC3 |
| Inchi: |
1S/C12H16O2/c1-2-7-5-8-6-10(7)9-3-4-11(13)14-12(8)9/h2,8-10,12H,3-6H2,1H3/b7-2+ |
| Inchi Key: |
LLVFKEOMLYDSGT-FARCUNLSSA-N |
| Cas No: |
69486-14-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
192.25 |
| Mass (g/mol) |
192.115 |
| Molar Refractivity |
54.27 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
3 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
332.00 to 333.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.00011 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.75 |
| LogP |
2.294 |
| iLOGP |
2.36 |
| XLOGP3 |
1.68 |
| WLOGP |
2.29 |
| MLOGP |
2.65 |
| ESOL Log S |
-2.09 |
| ESOL Solubility (mg/ml) |
1.56 |
| ESOL Solubility (mol/l) |
0.008 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-1.85 |
| Ali Solubility (mg/ml) |
2.74 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.78 |
| Silicos-IT Solubility (mg/ml) |
3.22 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.28 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.352 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.338 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| 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 |
1 |
| OCT2 inhibitor |
0 |
