7-Methylhexahydro-2H-benzo[b][1,4]dioxepin-3(4H)-one
| Common Name: |
7-Methylhexahydro-2H-benzo[b][1,4]dioxepin-3(4H)-one |
| IUPAC Name: |
7-methyl-5a,6,7,8,9,9a-hexahydrobenzo[b][1,4]dioxepin-3-one |
| Molecular Formula: |
C10H16O3 |
| SMILES: |
CC1CCC2C(C1)OCC(=O)CO2 |
| Inchi: |
1S/C10H16O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h7,9-10H,2-6H2,1H3 |
| Inchi Key: |
LTSMPUUMDMERTD-UHFFFAOYSA-N |
| Cas No: |
1217714-24-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
184.23 |
| Mass (g/mol) |
184.11 |
| Molar Refractivity |
48.33 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
35.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.90 |
| LogP |
1.16 |
| iLOGP |
2.27 |
| XLOGP3 |
1.35 |
| WLOGP |
1.16 |
| MLOGP |
0.50 |
| ESOL Log S |
-1.83 |
| ESOL Solubility (mg/ml) |
2.71 |
| ESOL Solubility (mol/l) |
0.015 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.70 |
| Ali Solubility (mg/ml) |
3.69 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.44 |
| Silicos-IT Solubility (mg/ml) |
6.64 |
| Silicos-IT Solubility (mol/l) |
0.04 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.47 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.256 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.939 |
| 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 |
