Dimethyldithiocarbamate zinc salt
| Common Name: | Dimethyldithiocarbamate zinc salt |
| IUPAC Name: | zinc;N,N-dimethylcarbamodithioate |
| Molecular Formula: | C6H12N2S4Zn |
| SMILES: | CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2] |
| Inchi: | 1S/2C3H7NS2.Zn/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2 |
| Inchi Key: | DUBNHZYBDBBJHD-UHFFFAOYSA-L |
| Cas No: | 137-30-4 |
| Name | Value |
|---|
| Lipinski Violations | 0 |
|---|
| Ghose Violations | 1 |
|---|
| Veber Violations | 1 |
|---|
| Egan Violations | 1 |
|---|
| Muegge Violations | 2 |
|---|
| Name | Value |
|---|
| Molecular Weight (g/mol) | 316.55 |
|---|
| Mass (g/mol) | 303.917 |
|---|
| Molar Refractivity | 60.92 |
|---|
| Net Charge | |
|---|
| HBD | 4 |
|---|
| HBA | 10 |
|---|
| Rt Bonds | 8 |
|---|
| Rings | |
|---|
| TPSA | 206.90 |
|---|
| Hetero Atoms | |
|---|
| Heavy Atoms | 21 |
|---|
| 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 | 0.60 |
|---|
| LogP | |
|---|
| iLOGP | -63.66 |
|---|
| XLOGP3 | -7.20 |
|---|
| WLOGP | -4.14 |
|---|
| MLOGP | -6.22 |
|---|
| ESOL Log S | 3.26 |
|---|
| ESOL Solubility (mg/ml) | 578000 |
|---|
| ESOL Solubility (mol/l) | 1830 |
|---|
| ESOL Class: esol_class | Highly soluble |
|---|
| Ali Log S | 3.58 |
|---|
| Ali Solubility (mg/ml) | 1190000 |
|---|
| Ali Solubility (mol/l) | 3760 |
|---|
| Ali Class | Highly soluble |
|---|
| Silicos-IT LogSw | 0.89 |
|---|
| Silicos-IT Solubility (mg/ml) | 2480 |
|---|
| Silicos-IT Solubility (mol/l) | 7.83 |
|---|
| Silicos-IT Class | Soluble |
|---|
| Name | Value |
|---|
| GI Absorption | Low |
|---|
| BBB Permeable | 0 |
|---|
| PgP Substrate | 1 |
|---|
| Log Kp (cm/s) | -13.34 |
|---|
| Bioavailability Score | 0.55 |
|---|
| Caco2 | 1 |
|---|
| Human Intestinal Absorption | 1 |
|---|
| Plasm Protein Binding | 0.222 |
|---|
| CYP1A2 Inhibitor | 0 |
|---|
| CYP2C19 Inhibitor | 0 |
|---|
| CYP2C9 Inhibitor | 0 |
|---|
| CYP2D6 inhibitor | 0 |
|---|
| CYP3A4 inhibitor | 0 |
|---|
| Ames mutagenesis | 0 |
|---|
| Acute Oral Toxicity | 2.504 |
|---|
| Carcinogenicity (Binary) | 1 |
|---|
| Carcinogenicity (Trinary) | Non-required |
|---|
| Eye Irritation | 1 |
|---|
| Hepatotoxicity | 0 |
|---|
| Androgen Receptor Binding | 0 |
|---|
| Aromatase Binding | 0 |
|---|
| Estrogen Receptor Binding | 0 |
|---|
| Glucocorticoid Receptor Binding | 0 |
|---|
| Thyroid Receptor Binding | 0 |
|---|
| BRCP inhibitor | 0 |
|---|
| BSEP inhibitor | 0 |
|---|
| OATP1B1 inhibitor | 1 |
|---|
| OATP1B3 inhibitor | 1 |
|---|
| OATP2B1 inhibitor | 0 |
|---|
| OCT1 inhibitor | 0 |
|---|
| OCT2 inhibitor | 0 |
|---|
