4,4a,5,9b-Tetrahydroindeno(1,2-d)-1,3-dioxin
| Common Name: |
4,4a,5,9b-Tetrahydroindeno(1,2-d)-1,3-dioxin |
| IUPAC Name: |
4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine |
| Molecular Formula: |
C11H12O2 |
| SMILES: |
C1C2COCOC2C3=CC=CC=C31 |
| Inchi: |
1S/C11H12O2/c1-2-4-10-8(3-1)5-9-6-12-7-13-11(9)10/h1-4,9,11H,5-7H2 |
| Inchi Key: |
CZSXBBWOROMVEW-UHFFFAOYSA-N |
| Cas No: |
18096-62-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
176.21 |
| Mass (g/mol) |
176.084 |
| Molar Refractivity |
48.74 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
3 |
| TPSA |
18.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
36 |
| Boiling Point (°C@760.00mm Hg) |
282.93 |
| Vapor Pressure (mmHg@25.00 °C) |
0.006 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.45 |
| LogP |
1.904 |
| iLOGP |
2.09 |
| XLOGP3 |
1.62 |
| WLOGP |
1.58 |
| MLOGP |
1.87 |
| ESOL Log S |
-2.29 |
| ESOL Solubility (mg/ml) |
0.894 |
| ESOL Solubility (mol/l) |
0.005 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-1.62 |
| Ali Solubility (mg/ml) |
4.23 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.79 |
| Silicos-IT Solubility (mg/ml) |
0.28 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.22 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.802 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
2.041 |
| 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 |
