Trideuteriomethyl (1R,2S,9R,14R,15S,17S)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
| Common Name: |
Trideuteriomethyl (1R,2S,9R,14R,15S,17S)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate |
| IUPAC Name: |
trideuteriomethyl (1R,2S,9R,14R,15S,17S)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate |
| Molecular Formula: |
C24H30O6 |
| SMILES: |
[2H]C([2H])([2H])OC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@]34C1C5CC[C@]6([C@]5(C[C@@H]3O4)C)CCC(=O)O6)C |
| Inchi: |
1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16?,17+,19?,21+,22+,23-,24-/m1/s1/i3D3 |
| Inchi Key: |
JUKPWJGBANNWMW-NJQGUURESA-N |
| Cas No: |
107724-20-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
417.51 |
| Mass (g/mol) |
417.223 |
| Molar Refractivity |
107.73 |
| Net Charge |
|
| HBD |
|
| HBA |
6 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
82.20 |
| Hetero Atoms |
|
| Heavy Atoms |
30 |
| 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 |
0.79 |
| LogP |
|
| iLOGP |
2.88 |
| XLOGP3 |
1.39 |
| WLOGP |
3.12 |
| MLOGP |
2.75 |
| ESOL Log S |
-3.17 |
| ESOL Solubility (mg/ml) |
0.281 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.72 |
| Ali Solubility (mg/ml) |
0.8 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.22 |
| Silicos-IT Solubility (mg/ml) |
0.03 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.86 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.822 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.439 |
| 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 |
0 |
