(1Z)-1-[(1S,5S,7R,8R)-6,6,8-Trimethyl-2-tricyclo[5.3.1.01,5]undecanylidene]propan-2-one
| Common Name: |
(1Z)-1-[(1S,5S,7R,8R)-6,6,8-Trimethyl-2-tricyclo[5.3.1.01,5]undecanylidene]propan-2-one |
| IUPAC Name: |
(1Z)-1-[(1S,5S,7R,8R)-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanylidene]propan-2-one |
| Molecular Formula: |
C17H26O |
| SMILES: |
CC1CCC23CC1C(C2CCC3=CC(=O)C)(C)C |
| Inchi: |
1S/C17H26O/c1-11-7-8-17-10-14(11)16(3,4)15(17)6-5-13(17)9-12(2)18/h9,11,14-15H,5-8,10H2,1-4H3/b13-9-/t11-,14-,15+,17-/m1/s1 |
| Inchi Key: |
WXETUDXXEZHSCS-MAVITOTKSA-N |
| Cas No: |
80449-58-7 |
| 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 |
76.70 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
3 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
348.00 to 349.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.82 |
| LogP |
4.374 |
| iLOGP |
3.15 |
| XLOGP3 |
4.34 |
| WLOGP |
4.37 |
| MLOGP |
4.05 |
| ESOL Log S |
-4.04 |
| ESOL Solubility (mg/ml) |
0.023 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.41 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately 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) |
-4.72 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.744 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.33 |
| 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 |
1 |
| 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 |
