Fluoroandrenolone acetonide
| Common Name: |
Fluoroandrenolone acetonide |
| IUPAC Name: |
19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one |
| Molecular Formula: |
C24H33FO6 |
| SMILES: |
CC1(OC2CC3C4CC(C5=CC(=O)CCC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C |
| Inchi: |
1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3 |
| Inchi Key: |
POPFMWWJOGLOIF-UHFFFAOYSA-N |
| Cas No: |
_ |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
436.51 |
| Mass (g/mol) |
436.226 |
| Molar Refractivity |
110.94 |
| Net Charge |
|
| HBD |
2 |
| HBA |
7 |
| Rt Bonds |
2 |
| Rings |
5 |
| TPSA |
93.06 |
| Hetero Atoms |
7 |
| Heavy Atoms |
31 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.83 |
| LogP |
2.499 |
| iLOGP |
3.15 |
| XLOGP3 |
1.38 |
| WLOGP |
2.92 |
| MLOGP |
1.73 |
| ESOL Log S |
-3.28 |
| ESOL Solubility (mg/ml) |
0.227 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.94 |
| Ali Solubility (mg/ml) |
0.5 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.48 |
| Silicos-IT Solubility (mg/ml) |
0.15 |
| 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) |
-7.98 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.937 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
4.494 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Danger |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| 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 |
1 |
