Ethanone, 1-(2,6,10-trimethyl-2,5,9-cyclododecatrien-1-yl)-
| Common Name: |
Ethanone, 1-(2,6,10-trimethyl-2,5,9-cyclododecatrien-1-yl)- |
| IUPAC Name: |
1-[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone |
| Molecular Formula: |
C17H26O |
| SMILES: |
CC1=CCCC(=CCC=C(C(CC1)C(=O)C)C)C |
| Inchi: |
1S/C17H26O/c1-13-7-5-8-14(2)11-12-17(16(4)18)15(3)10-6-9-13/h8-10,17H,5-7,11-12H2,1-4H3/b13-9-,14-8-,15-10- |
| Inchi Key: |
QWAUHUKNKGMBBD-GDAKKANCSA-N |
| Cas No: |
28371-99-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
246.39 |
| Mass (g/mol) |
246.198 |
| Molar Refractivity |
80.50 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
349.00 to 350.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000045 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.59 |
| LogP |
4.995 |
| iLOGP |
3.20 |
| XLOGP3 |
3.34 |
| WLOGP |
4.99 |
| MLOGP |
3.87 |
| ESOL Log S |
-3.41 |
| ESOL Solubility (mg/ml) |
0.097 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.38 |
| Ali Solubility (mg/ml) |
0.1 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.75 |
| Silicos-IT Solubility (mg/ml) |
0.04 |
| 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) |
-5.43 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.664 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.868 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
