Compound information
- Natural Products
- ZC775002
- Molecular Formula
- C10H9ClN2O2S
- Molecular Weight
- 256.007326208 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
- InChI
- InChI=1S/C10H9ClN2O2S/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
- OYGSDMFSKFBVOM-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(NC(=O)CCl)sc2c1
- Source
- ZINC000009090162
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 | 2.482 |
| LogS | -3.879 | LogD | 2.733 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.723 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.974 |
| F30 % | 0.862 | Caco-2 | -4.5 |
| MDCK | -4.526 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.551 | PPB | 98.848 |
| VD | 1.196 | Fu | 1.64 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.82 |
| CYP2A6 substrate | 0.756 | CYP2B6 substrate | 0.75 |
| CYP2C19 inhibitor | 0.848 | CYP2C19 substrate | 0.877 |
| CYP2C8 substrate | 0.608 | CYP2C9 inhibitor | 0.467 |
| CYP2C9 substrate | 0.508 | CYP2D6 inhibitor | 0.121 |
| CYP2D6 substrate | 0.651 | CYP2E1 substrate | 0.838 |
| CYP3A4 inhibitor | 0.564 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.486 | CL | 10.372 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.125 | Hepatotoxicity | 0.328 |
| Mutagenicity | 0.982 | Rat Oral Acute Toxicity | 0.071 |
| FDAMDD | 0.12 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.499 | Eye Corrosion | 0.015 |
| Eye Irritation | 0.023 | Respiratory Toxicity | 0.933 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.579 | IGC50 | 4.096 |
| LC50FM | 4.926 | LC50DM | 4.736 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.684 | NR-AR-LBD | 0.865 |
| NR-AhR | 0.992 | NR-Aromatase | 0.095 |
| NR-ER | 0.789 | NR-ER-LBD | 0.622 |
| NR-PPAR-gamma | 0.953 | SR-ARE | 0.981 |
| SR-ATAD5 | 0.952 | SR-HSE | 0.927 |
| SR-MMP | 0.962 | SR-p53 | 0.95 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.