Butanoic acid, 5-(2,3-dimethyltricyclo(2.2.1.02,6)hept-3-yl)-2-methyl-2-pentenyl ester
| Common Name: |
Butanoic acid, 5-(2,3-dimethyltricyclo(2.2.1.02,6)hept-3-yl)-2-methyl-2-pentenyl ester |
| IUPAC Name: |
[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate |
| Molecular Formula: |
C19H30O2 |
| SMILES: |
CCCC(=O)OCC(=CCCC1(C2CC3C1(C3C2)C)C)C |
| Inchi: |
1S/C19H30O2/c1-5-7-17(20)21-12-13(2)8-6-9-18(3)14-10-15-16(11-14)19(15,18)4/h8,14-16H,5-7,9-12H2,1-4H3/b13-8+ |
| Inchi Key: |
QDSFSPZPVZEBGR-MDWZMJQESA-N |
| Cas No: |
67633-99-2 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
290.44 |
| Mass (g/mol) |
290.225 |
| Molar Refractivity |
87.40 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
8 |
| Rings |
4 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
21 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
357.00 to 358.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000028 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.84 |
| LogP |
4.738 |
| iLOGP |
3.94 |
| XLOGP3 |
5.36 |
| WLOGP |
4.74 |
| MLOGP |
4.41 |
| ESOL Log S |
-4.49 |
| ESOL Solubility (mg/ml) |
0.009 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.67 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.44 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| 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) |
-4.27 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.821 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.06 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| 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 |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
