Indeno[1,2-d]-1,3-dioxin, 4,4a,5,9b-tetrahydro-2,4-dimethyl-
| Common Name: |
Indeno[1,2-d]-1,3-dioxin, 4,4a,5,9b-tetrahydro-2,4-dimethyl- |
| IUPAC Name: |
2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine |
| Molecular Formula: |
C13H16O2 |
| SMILES: |
CC1C2CC3=CC=CC=C3C2OC(O1)C |
| Inchi: |
1S/C13H16O2/c1-8-12-7-10-5-3-4-6-11(10)13(12)15-9(2)14-8/h3-6,8-9,12-13H,7H2,1-2H3 |
| Inchi Key: |
SHWFPOIJJLMZKA-UHFFFAOYSA-N |
| Cas No: |
27606-09-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
204.26 |
| Mass (g/mol) |
204.115 |
| Molar Refractivity |
58.35 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
3 |
| TPSA |
18.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
295.00 to 296.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.003 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.54 |
| LogP |
2.681 |
| iLOGP |
2.64 |
| XLOGP3 |
2.49 |
| WLOGP |
2.36 |
| MLOGP |
2.42 |
| ESOL Log S |
-2.97 |
| ESOL Solubility (mg/ml) |
0.218 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.52 |
| Ali Solubility (mg/ml) |
0.61 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.12 |
| Silicos-IT Solubility (mg/ml) |
0.16 |
| 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) |
-5.78 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.785 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
2.489 |
| 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 |
