5-(Pentafluorobenzoylamino)Fluorescein
| Common Name: |
5-(Pentafluorobenzoylamino)Fluorescein |
| IUPAC Name: |
2,3,4,5,6-pentafluoro-N-(3,3',6'-trihydroxyspiro[3H-2-benzofuran-1,9'-xanthene]-5-yl)benzamide |
| Molecular Formula: |
C10H18O2 |
| SMILES: |
C1=CC2=C(C=C1NC(=O)C3=C(C(=C(C(=C3F)F)F)F)F)C(OC24C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)O |
| Inchi: |
1S/C27H14F5NO6/c28-20-19(21(29)23(31)24(32)22(20)30)25(36)33-10-1-4-14-13(7-10)26(37)39-27(14)15-5-2-11(34)8-17(15)38-18-9-12(35)3-6-16(18)27/h1-9,26,34-35,37H,(H,33,36) |
| Inchi Key: |
AJIMMVOZOJXJKD-UHFFFAOYSA-N |
| Cas No: |
89-47-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
170.25 |
| Mass (g/mol) |
543.074 |
| Molar Refractivity |
51.48 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
7 |
| Rings |
1 |
| TPSA |
37.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
261 |
| Vapor Pressure (mmHg@25.00 °C) |
0.004 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.70 |
| LogP |
4.181 |
| iLOGP |
2.39 |
| XLOGP3 |
3.12 |
| WLOGP |
2.99 |
| MLOGP |
2.47 |
| ESOL Log S |
-2.40 |
| ESOL Solubility (mg/ml) |
0.679 |
| ESOL Solubility (mol/l) |
0.004 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.57 |
| Ali Solubility (mg/ml) |
0.05 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.15 |
| Silicos-IT Solubility (mg/ml) |
1.19 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.12 |
| Bioavailability Score |
0.85 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.346 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.845 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Danger |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
