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 |
