7-Ethoxy-4-methylcoumarin
| Common Name: |
7-Ethoxy-4-methylcoumarin |
| IUPAC Name: |
7-ethoxy-4-methylchromen-2-one |
| Molecular Formula: |
C12H12O3 |
| SMILES: |
CCOC1=CC2=C(C=C1)C(=CC(=O)O2)C |
| Inchi: |
1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3 |
| Inchi Key: |
NKRISXMDKXBVRJ-UHFFFAOYSA-N |
| Cas No: |
87-05-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
204.22 |
| Mass (g/mol) |
204.079 |
| Molar Refractivity |
58.75 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
2 |
| Rings |
2 |
| TPSA |
39.44 |
| Hetero Atoms |
3 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
10 |
| Melting Point (°C) |
114 |
| Boiling Point (°C@760.00mm Hg) |
350.00 to 352.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000041 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.25 |
| LogP |
2.5 |
| iLOGP |
2.54 |
| XLOGP3 |
2.59 |
| WLOGP |
2.50 |
| MLOGP |
1.91 |
| ESOL Log S |
-3.10 |
| ESOL Solubility (mg/ml) |
0.163 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.07 |
| Ali Solubility (mg/ml) |
0.18 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.54 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.71 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.071 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.998 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| 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 |
