Compound information
- Natural Products
- ZC1068039
- Molecular Formula
- C11H9N3O2S
- Molecular Weight
- 247.041547528 g/mol
- Structure
-
- IUPAC Name
- ethyl N-(6-cyano-1,3-benzothiazol-2-yl)carbamate
- InChI
- InChI=1S/C11H9N3O2S/c1-2-16-11(15)14-10-13-8-4-3-7(6-12)5-9(8)17-10/h3-5H,2H2,1H3,(H,13,14,15)
- InChI Key
- NBGPJAYQBNVWOA-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1nc2ccc(C#N)cc2s1
- Source
- ZINC001772572565
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.01 Å2 | LogP | 2.78 |
| LogS | -4.106 | LogD | 2.962 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.134 | Pgp substrate | 0.003 |
| HIA | 0.954 | F20 % | 0.994 |
| F30 % | 0.382 | Caco-2 | -4.401 |
| MDCK | -4.637 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.184 | PPB | 90.528 |
| VD | 0.737 | Fu | 1.285 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.762 |
| CYP2A6 substrate | 0.85 | CYP2B6 substrate | 0.821 |
| CYP2C19 inhibitor | 0.537 | CYP2C19 substrate | 0.842 |
| CYP2C8 substrate | 0.598 | CYP2C9 inhibitor | 0.378 |
| CYP2C9 substrate | 0.082 | CYP2D6 inhibitor | 0.06 |
| CYP2D6 substrate | 0.503 | CYP2E1 substrate | 0.907 |
| CYP3A4 inhibitor | 0.086 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.554 | CL | 8.458 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.127 | Hepatotoxicity | 0.853 |
| Mutagenicity | 0.319 | Rat Oral Acute Toxicity | 0.046 |
| FDAMDD | 0.461 | Skin Sensitization | 0.662 |
| Carcinogenicity | 0.249 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.023 | Respiratory Toxicity | 0.312 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.331 | IGC50 | 3.617 |
| LC50FM | 4.841 | LC50DM | 6.455 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.794 | NR-AR-LBD | 0.502 |
| NR-AhR | 0.991 | NR-Aromatase | 0.095 |
| NR-ER | 0.77 | NR-ER-LBD | 0.474 |
| NR-PPAR-gamma | 0.862 | SR-ARE | 0.569 |
| SR-ATAD5 | 0.874 | SR-HSE | 0.76 |
| SR-MMP | 0.97 | SR-p53 | 0.895 |
Similar covalent drugs
No similar covalent drugs found for this compound.