(5,5,11,11-Tetramethyl-2-tetracyclo[6.2.1.01,6.06,10]undecanyl)methyl acetate
| Common Name: |
(5,5,11,11-Tetramethyl-2-tetracyclo[6.2.1.01,6.06,10]undecanyl)methyl acetate |
| IUPAC Name: |
(5,5,11,11-tetramethyl-2-tetracyclo[6.2.1.01,6.06,10]undecanyl)methyl acetate |
| Molecular Formula: |
C18H28O2 |
| SMILES: |
CC(=O)OCC1CCC(C23C14C2CC(C3)C4(C)C)(C)C |
| Inchi: |
1S/C18H28O2/c1-11(19)20-10-12-6-7-15(2,3)17-9-13-8-14(17)18(12,17)16(13,4)5/h12-14H,6-10H2,1-5H3 |
| Inchi Key: |
ANPXCNWSCGYEMA-UHFFFAOYSA-N |
| Cas No: |
59056-62-1 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
276.41 |
| Mass (g/mol) |
276.209 |
| Molar Refractivity |
80.43 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
5 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
299.00 to 300.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.94 |
| LogP |
4.038 |
| iLOGP |
3.39 |
| XLOGP3 |
4.57 |
| WLOGP |
4.04 |
| MLOGP |
4.28 |
| ESOL Log S |
-4.23 |
| ESOL Solubility (mg/ml) |
0.016 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.85 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.21 |
| Silicos-IT Solubility (mg/ml) |
0.02 |
| 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) |
-4.74 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.034 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.311 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
1 |
| OCT2 inhibitor |
0 |
