(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 |