5-(2,3-Dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] acetate;[2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enyl] acetate
| Common Name: |
5-(2,3-Dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] acetate;[2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enyl] acetate |
| IUPAC Name: |
[5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] acetate;[2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enyl] acetate |
| Molecular Formula: |
C12H20O |
| SMILES: |
CC(=CCCC1(C2CCC(C2)C1=C)C)COC(=O)C.CC(=CCCC1(C2CC3C1(C3C2)C)C)COC(=O)C |
| Inchi: |
1S/2C17H26O2/c1-11(10-19-12(2)18)6-5-7-16(3)13-8-14-15(9-13)17(14,16)4;1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h6,13-15H,5,7-10H2,1-4H3;6,15-16H,2,5,7-11H2,1,3-4H3 |
| Inchi Key: |
ZUPBLUYKASBIGF-UHFFFAOYSA-N |
| Cas No: |
1323-00-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
180.29 |
| Mass (g/mol) |
524.387 |
| Molar Refractivity |
59.05 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
8 |
| Rings |
2 |
| TPSA |
17.07 |
| Hetero Atoms |
2 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.58 |
| LogP |
4.268 |
| iLOGP |
3.06 |
| XLOGP3 |
3.84 |
| WLOGP |
3.66 |
| MLOGP |
3.06 |
| ESOL Log S |
-2.85 |
| ESOL Solubility (mg/ml) |
0.255 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.89 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.82 |
| Silicos-IT Solubility (mg/ml) |
0.27 |
| 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) |
-4.67 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.137 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.456 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
