3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl propionate
| Common Name: |
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl propionate |
| IUPAC Name: |
3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate |
| Molecular Formula: |
C7H10O3 |
| SMILES: |
CCC(=O)OC1C=CC2C1C3CCC2C3 |
| Inchi: |
1S/C13H18O2/c1-2-12(14)15-11-6-5-10-8-3-4-9(7-8)13(10)11/h5-6,8-11,13H,2-4,7H2,1H3 |
| Inchi Key: |
BALAUIYKESNHDW-UHFFFAOYSA-N |
| Cas No: |
68912-13-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
142.15 |
| Mass (g/mol) |
206.131 |
| Molar Refractivity |
35.62 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
2 |
| Rings |
3 |
| TPSA |
46.53 |
| Hetero Atoms |
2 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
276.15 |
| Vapor Pressure (mmHg@25.00 °C) |
0.005 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.57 |
| LogP |
2.54 |
| iLOGP |
1.68 |
| XLOGP3 |
0.66 |
| WLOGP |
0.24 |
| MLOGP |
-0.57 |
| ESOL Log S |
-1.01 |
| ESOL Solubility (mg/ml) |
14 |
| ESOL Solubility (mol/l) |
0.099 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.21 |
| Ali Solubility (mg/ml) |
8.7 |
| Ali Solubility (mol/l) |
0.06 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.73 |
| Silicos-IT Solubility (mg/ml) |
26.2 |
| Silicos-IT Solubility (mol/l) |
0.18 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.70 |
| Bioavailability Score |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.338 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.338 |
| 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 |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
