2,3-Dimethoxystrychnidin-10-one
| Common Name: |
2,3-Dimethoxystrychnidin-10-one |
| IUPAC Name: |
(4aR,5aS,8aR,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 |
| Molecular Formula: |
C23H26N2O4 |
| SMILES: |
COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7C4N2C(=O)CC7OCC=C6C5)OC |
| Inchi: |
1S/C23H26N2O4/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/t13-,18?,19-,21-,22?,23+/m0/s1 |
| Inchi Key: |
RRKTZKIUPZVBMF-PLNGPGDESA-N |
| Cas No: |
357-57-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
394.46 |
| Mass (g/mol) |
394.189 |
| Molar Refractivity |
114.04 |
| Net Charge |
1 |
| HBD |
|
| HBA |
5 |
| Rt Bonds |
2 |
| Rings |
7 |
| TPSA |
51.24 |
| Hetero Atoms |
6 |
| Heavy Atoms |
29 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
178 |
| Boiling Point (°C@760.00mm Hg) |
633.74 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.61 |
| LogP |
2.11 |
| iLOGP |
3.16 |
| XLOGP3 |
0.98 |
| WLOGP |
1.35 |
| MLOGP |
2.04 |
| ESOL Log S |
-2.92 |
| ESOL Solubility (mg/ml) |
0.47 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-1.64 |
| Ali Solubility (mg/ml) |
8.95 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-3.61 |
| 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 |
0 |
| Log Kp (cm/s) |
-8.01 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.719 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
4.195 |
| 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 |
1 |
| OCT2 inhibitor |
1 |
