Compound information
- Natural Products
- ZC1145198
- Molecular Formula
- C10H9BrN2O2S
- Molecular Weight
- 299.956810628 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
- InChI
- InChI=1S/C10H9BrN2O2S/c1-15-6-2-3-7-8(4-6)16-10(12-7)13-9(14)5-11/h2-4H,5H2,1H3,(H,12,13,14)
- InChI Key
- SBVGQBAOBZZYLD-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(NC(=O)CBr)sc2c1
- Source
- ZINC000008494131
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 2.654 |
| LogS | -4.248 | LogD | 2.865 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.592 | Pgp substrate | 0.001 |
| HIA | 0.905 | F20 % | 0.813 |
| F30 % | 0.63 | Caco-2 | -4.55 |
| MDCK | -4.517 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.364 | PPB | 96.973 |
| VD | 1.192 | Fu | 1.476 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.814 |
| CYP2A6 substrate | 0.764 | CYP2B6 substrate | 0.747 |
| CYP2C19 inhibitor | 0.864 | CYP2C19 substrate | 0.873 |
| CYP2C8 substrate | 0.605 | CYP2C9 inhibitor | 0.542 |
| CYP2C9 substrate | 0.671 | CYP2D6 inhibitor | 0.093 |
| CYP2D6 substrate | 0.668 | CYP2E1 substrate | 0.809 |
| CYP3A4 inhibitor | 0.599 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.462 | CL | 9.381 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.121 | Hepatotoxicity | 0.912 |
| Mutagenicity | 0.993 | Rat Oral Acute Toxicity | 0.083 |
| FDAMDD | 0.142 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.966 | Eye Corrosion | 0.107 |
| Eye Irritation | 0.192 | Respiratory Toxicity | 0.944 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.509 | IGC50 | 4.711 |
| LC50FM | 5.26 | LC50DM | 5.12 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.779 | NR-AR-LBD | 0.638 |
| NR-AhR | 0.992 | NR-Aromatase | 0.053 |
| NR-ER | 0.799 | NR-ER-LBD | 0.469 |
| NR-PPAR-gamma | 0.873 | SR-ARE | 0.902 |
| SR-ATAD5 | 0.904 | SR-HSE | 0.855 |
| SR-MMP | 0.948 | SR-p53 | 0.884 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.