[(E)-1-(2,6,6-Trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate
| Common Name: |
[(E)-1-(2,6,6-Trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate |
| IUPAC Name: |
[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate |
| Molecular Formula: |
C17H28O |
| SMILES: |
CCC(C=CC1=C(CCCC1(C)C)C)OC(=O)C |
| Inchi: |
1S/C16H26O2/c1-6-14(18-13(3)17)9-10-15-12(2)8-7-11-16(15,4)5/h9-10,14H,6-8,11H2,1-5H3/b10-9+ |
| Inchi Key: |
ZFLGHRQDYOPHNY-MDZDMXLPSA-N |
| Cas No: |
137085-37-1 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
248.40 |
| Mass (g/mol) |
250.193 |
| Molar Refractivity |
76.91 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
2 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
322.00 to 324.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000254 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.94 |
| LogP |
4.411 |
| iLOGP |
3.07 |
| XLOGP3 |
4.73 |
| WLOGP |
4.45 |
| MLOGP |
4.16 |
| ESOL Log S |
-4.29 |
| ESOL Solubility (mg/ml) |
0.013 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.82 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.09 |
| 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) |
-4.46 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.115 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.41 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
