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 |
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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 |
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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 |
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