10,11-Dimethoxystrychnine
| Common Name: |
10,11-Dimethoxystrychnine |
| IUPAC Name: |
(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;dihydrate |
| Molecular Formula: |
C23H30N2O6 |
| SMILES: |
COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC.O.O |
| Inchi: |
1S/C23H26N2O4.2H2O/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;;/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;2*1H2/t13-,18-,19-,21-,22-,23+;;/m0../s1 |
| Inchi Key: |
VWLBJWIPYIYRBM-FIMIILAWSA-N |
| Cas No: |
145428-94-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
430.49 |
| Mass (g/mol) |
430.21 |
| Molar Refractivity |
120.13 |
| Net Charge |
|
| HBD |
2 |
| HBA |
7 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
69.70 |
| Hetero Atoms |
|
| Heavy Atoms |
31 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
178 |
| Boiling Point (°C@760.00mm Hg) |
470 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.61 |
| LogP |
|
| iLOGP |
3.23 |
| XLOGP3 |
0.03 |
| WLOGP |
1.22 |
| MLOGP |
0.46 |
| ESOL Log S |
-2.54 |
| ESOL Solubility (mg/ml) |
1.24 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-1.05 |
| Ali Solubility (mg/ml) |
38.7 |
| Ali Solubility (mol/l) |
0.09 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-3.61 |
| Silicos-IT Solubility (mg/ml) |
0.11 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-8.90 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.476 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
4.65 |
| 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 |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
