2H-1,5-Benzodioxepin-3(4H)-one, 7-methyl-
| Common Name: |
2H-1,5-Benzodioxepin-3(4H)-one, 7-methyl- |
| IUPAC Name: |
7-methyl-1,5-benzodioxepin-3-one |
| Molecular Formula: |
C10H10O3 |
| SMILES: |
CC1=CC2=C(C=C1)OCC(=O)CO2 |
| Inchi: |
1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3 |
| Inchi Key: |
SWUIQEBPZIHZQS-UHFFFAOYSA-N |
| Cas No: |
28940-11-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
178.18 |
| Mass (g/mol) |
178.063 |
| Molar Refractivity |
47.28 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
35.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
38.00 to 41.00 |
| Boiling Point (°C@760.00mm Hg) |
158.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.30 |
| LogP |
1.335 |
| iLOGP |
1.94 |
| XLOGP3 |
1.88 |
| WLOGP |
1.34 |
| MLOGP |
0.74 |
| ESOL Log S |
-2.47 |
| ESOL Solubility (mg/ml) |
0.603 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.25 |
| Ali Solubility (mg/ml) |
1.01 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.98 |
| Silicos-IT Solubility (mg/ml) |
0.19 |
| 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) |
-6.05 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.807 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.363 |
| 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 |
