4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-5-(2-propen-1-yloxy)-
| Common Name: |
4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-5-(2-propen-1-yloxy)- |
| IUPAC Name: |
9-prop-2-enoxytricyclo[5.2.1.02,6]dec-3-ene |
| Molecular Formula: |
C13H18O |
| SMILES: |
C=CCOC1CC2CC1C3C2CC=C3 |
| Inchi: |
1S/C13H18O/c1-2-6-14-13-8-9-7-12(13)11-5-3-4-10(9)11/h2-3,5,9-13H,1,4,6-8H2 |
| Inchi Key: |
QFRXRJATKANZGZ-UHFFFAOYSA-N |
| Cas No: |
26912-64-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
190.28 |
| Mass (g/mol) |
190.136 |
| Molar Refractivity |
58.40 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
3 |
| TPSA |
9.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
262.00 to 263.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.016 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.69 |
| LogP |
2.79 |
| iLOGP |
2.92 |
| XLOGP3 |
2.77 |
| WLOGP |
2.79 |
| MLOGP |
3.04 |
| ESOL Log S |
-2.57 |
| ESOL Solubility (mg/ml) |
0.516 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.62 |
| Ali Solubility (mg/ml) |
0.46 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.62 |
| Silicos-IT Solubility (mg/ml) |
4.54 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.49 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.662 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.914 |
| 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 |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
