4,7-Methano-1H-indene, 5-(diethoxymethyl)-3a,4,5,6,7,7a-hexahydro-
| Common Name: |
4,7-Methano-1H-indene, 5-(diethoxymethyl)-3a,4,5,6,7,7a-hexahydro- |
| IUPAC Name: |
9-(diethoxymethyl)tricyclo[5.2.1.02,6]dec-3-ene |
| Molecular Formula: |
C15H24O2 |
| SMILES: |
CCOC(C1CC2CC1C3C2CC=C3)OCC |
| Inchi: |
1S/C15H24O2/c1-3-16-15(17-4-2)14-9-10-8-13(14)12-7-5-6-11(10)12/h5,7,10-15H,3-4,6,8-9H2,1-2H3 |
| Inchi Key: |
NFJHOPJJPMLCRF-UHFFFAOYSA-N |
| Cas No: |
67633-92-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
236.35 |
| Mass (g/mol) |
236.178 |
| Molar Refractivity |
69.57 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
5 |
| Rings |
3 |
| TPSA |
18.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
295.00 to 297.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.003 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.87 |
| LogP |
2.988 |
| iLOGP |
3.42 |
| XLOGP3 |
3.25 |
| WLOGP |
3.23 |
| MLOGP |
3.15 |
| ESOL Log S |
-3.02 |
| ESOL Solubility (mg/ml) |
0.224 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.31 |
| Ali Solubility (mg/ml) |
0.12 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.15 |
| Silicos-IT Solubility (mg/ml) |
1.68 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.43 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.743 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.351 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
