4,5,6,7-Tetrabromo-3',3'-disulfophenolphthalein
| Common Name: |
4,5,6,7-Tetrabromo-3',3'-disulfophenolphthalein |
| IUPAC Name: |
2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid |
| Molecular Formula: |
C20H10Br4O10S2 |
| SMILES: |
C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O |
| Inchi: |
1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33) |
| Inchi Key: |
OHTXTCNTQJFRIG-UHFFFAOYSA-N |
| Cas No: |
297-83-6 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
3 |
| Veber Violations |
1 |
| Egan Violations |
2 |
| Muegge Violations |
3 |
| Name |
Value |
| Molecular Weight (g/mol) |
794.03 |
| Mass (g/mol) |
789.645 |
| Molar Refractivity |
139.19 |
| Net Charge |
-2 |
| HBD |
4 |
| HBA |
10 |
| Rt Bonds |
4 |
| Rings |
4 |
| TPSA |
192.26 |
| Hetero Atoms |
16 |
| Heavy Atoms |
36 |
| Aromatic Heavy Atoms |
18 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.05 |
| LogP |
5.104 |
| iLOGP |
0.28 |
| XLOGP3 |
5.18 |
| WLOGP |
7.16 |
| MLOGP |
4.12 |
| ESOL Log S |
-8.13 |
| ESOL Solubility (mg/ml) |
0 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Poorly soluble |
| Ali Log S |
-8.96 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-7.97 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.47 |
| Bioavailability Score |
0.11 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.05 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
2.638 |
| Carcinogenicity (Binary) |
1 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
1 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
