4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-3-en-5-yl acetate
| Common Name: |
4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-3-en-5-yl acetate |
| IUPAC Name: |
[(3Z)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate |
| Molecular Formula: |
C17H26O2 |
| SMILES: |
CC1=CCC2C(CC2(C)C)C(=C)CCC1OC(=O)C |
| Inchi: |
1S/C17H26O2/c1-11-7-9-16(19-13(3)18)12(2)6-8-15-14(11)10-17(15,4)5/h6,14-16H,1,7-10H2,2-5H3/b12-6- |
| Inchi Key: |
OCLOVRSVPZPWHE-SDQBBNPISA-N |
| Cas No: |
32214-91-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
262.39 |
| Mass (g/mol) |
262.193 |
| Molar Refractivity |
79.68 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
2 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
19 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
40.00 |
| Boiling Point (°C@760.00mm Hg) |
149.00 to 152.00 @ 10.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.00024 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.71 |
| LogP |
4.267 |
| iLOGP |
3.15 |
| XLOGP3 |
3.66 |
| WLOGP |
4.27 |
| MLOGP |
3.84 |
| ESOL Log S |
-3.64 |
| ESOL Solubility (mg/ml) |
0.06 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.90 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.61 |
| Silicos-IT Solubility (mg/ml) |
0.06 |
| 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) |
-5.30 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.605 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.46 |
| 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 |
0 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
