2,2'-Dithiobisbenzothiazole
| Common Name: |
2,2'-Dithiobisbenzothiazole |
| IUPAC Name: |
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole |
| Molecular Formula: |
C14H8N2S4 |
| SMILES: |
C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3 |
| Inchi: |
1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H |
| Inchi Key: |
AFZSMODLJJCVPP-UHFFFAOYSA-N |
| Cas No: |
120-78-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
1 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
332.49 |
| Mass (g/mol) |
331.957 |
| Molar Refractivity |
90.95 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
4 |
| TPSA |
132.86 |
| Hetero Atoms |
6 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
18 |
| Melting Point (°C) |
180 |
| Boiling Point (°C@760.00mm Hg) |
532.00 to 533.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.00 |
| LogP |
5.705 |
| iLOGP |
3.34 |
| XLOGP3 |
5.61 |
| WLOGP |
5.71 |
| MLOGP |
3.32 |
| ESOL Log S |
-5.90 |
| ESOL Solubility (mg/ml) |
0 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-8.16 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-6.25 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-4.35 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.977 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
1.608 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
