(2Z,5S,8R,9S,14S,17S)-17-Hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
| Common Name: |
(2Z,5S,8R,9S,14S,17S)-17-Hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one |
| IUPAC Name: |
(2Z,5S,8R,9S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one |
| Molecular Formula: |
|
| SMILES: |
C[C@@]1(CC[C@@H]2C1(CC[C@H]3[C@H]2CC[C@@H]4C3(C/C(=C/O)/C(=O)C4)C)C)O |
| Inchi: |
1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19?,20?,21-/m0/s1 |
| Inchi Key: |
ICMWWNHDUZJFDW-SBEKHKFRSA-N |
| Cas No: |
434-07-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
332.48 |
| Mass (g/mol) |
332.235 |
| Molar Refractivity |
96.58 |
| Net Charge |
|
| HBD |
2 |
| HBA |
3 |
| Rt Bonds |
0 |
| Rings |
|
| TPSA |
57.53 |
| Hetero Atoms |
|
| Heavy Atoms |
24 |
| 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 |
0.86 |
| LogP |
|
| iLOGP |
3.18 |
| XLOGP3 |
4.37 |
| WLOGP |
4.40 |
| MLOGP |
3.17 |
| ESOL Log S |
-4.65 |
| ESOL Solubility (mg/ml) |
0.007 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.29 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.54 |
| Silicos-IT Solubility (mg/ml) |
0.1 |
| 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) |
-5.23 |
| Bioavailability Score |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.968 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.389 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| 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 |
1 |
