17-Ethynyl-17-hydroxyestr-5(10)-en-3-one
| Common Name: |
17-Ethynyl-17-hydroxyestr-5(10)-en-3-one |
| IUPAC Name: |
17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one |
| Molecular Formula: |
C20H26O2 |
| SMILES: |
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4 |
| Inchi: |
1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3 |
| Inchi Key: |
ICTXHFFSOAJUMG-UHFFFAOYSA-N |
| Cas No: |
13577-86-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
298.42 |
| Mass (g/mol) |
298.193 |
| Molar Refractivity |
88.63 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
4 |
| TPSA |
37.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
22 |
| 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 |
0.75 |
| LogP |
3.637 |
| iLOGP |
2.94 |
| XLOGP3 |
2.11 |
| WLOGP |
3.72 |
| MLOGP |
3.73 |
| ESOL Log S |
-3.02 |
| ESOL Solubility (mg/ml) |
0.285 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.52 |
| Ali Solubility (mg/ml) |
0.89 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.62 |
| Silicos-IT Solubility (mg/ml) |
0.07 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-6.62 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.989 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.01 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| 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 |
1 |
| OCT2 inhibitor |
1 |
