5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
| Common Name: |
5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one |
| IUPAC Name: |
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Molecular Formula: |
C15H12O5 |
| SMILES: |
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O |
| Inchi: |
1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 |
| Inchi Key: |
FTVWIRXFELQLPI-UHFFFAOYSA-N |
| Cas No: |
67604-48-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
272.25 |
| Mass (g/mol) |
272.068 |
| Molar Refractivity |
71.57 |
| Net Charge |
-1 |
| HBD |
3 |
| HBA |
5 |
| Rt Bonds |
1 |
| Rings |
3 |
| TPSA |
86.99 |
| Hetero Atoms |
5 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
251 |
| Boiling Point (°C@760.00mm Hg) |
577.5 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.13 |
| LogP |
2.51 |
| iLOGP |
1.75 |
| XLOGP3 |
2.52 |
| WLOGP |
2.19 |
| MLOGP |
0.71 |
| ESOL Log S |
-3.49 |
| ESOL Solubility (mg/ml) |
0.087 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.99 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.42 |
| Silicos-IT Solubility (mg/ml) |
0.1 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-6.17 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.001 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.87 |
| 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 |
1 |
| BRCP inhibitor |
1 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
