3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl isobutyrate
| Common Name: |
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl isobutyrate |
| IUPAC Name: |
8-tricyclo[5.2.1.02,6]dec-4-enyl 2-methylpropanoate |
| Molecular Formula: |
C14H20O2 |
| SMILES: |
CC(C)C(=O)OC1CC2CC1C3C2CC=C3 |
| Inchi: |
1S/C14H20O2/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11/h3,5,8-13H,4,6-7H2,1-2H3 |
| Inchi Key: |
QNEXACLQEWOALO-UHFFFAOYSA-N |
| Cas No: |
67634-20-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
220.31 |
| Mass (g/mol) |
220.146 |
| Molar Refractivity |
63.88 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
3 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
287.72 |
| Vapor Pressure (mmHg@25.00 °C) |
0.002 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.79 |
| LogP |
2.786 |
| iLOGP |
3.07 |
| XLOGP3 |
3.20 |
| WLOGP |
2.79 |
| MLOGP |
3.19 |
| ESOL Log S |
-3.02 |
| ESOL Solubility (mg/ml) |
0.209 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.42 |
| Ali Solubility (mg/ml) |
0.08 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.55 |
| Silicos-IT Solubility (mg/ml) |
6.24 |
| Silicos-IT Solubility (mol/l) |
0.03 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.37 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.898 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.375 |
| 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 |
