Compound information
- Natural Products
- ZC1662459
- Molecular Formula
- C12H11ClN2OS
- Molecular Weight
- 266.028061652 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(5-methyl-4-phenyl-thiazol-2-yl)acetamide
- InChI
- InChI=1S/C12H11ClN2OS/c1-8-11(9-5-3-2-4-6-9)15-12(17-8)14-10(16)7-13/h2-6H,7H2,1H3,(H,14,15,16)
- InChI Key
- ZBFWXJNAOAVBML-UHFFFAOYSA-N
- SMILES
- Cc1sc(NC(=O)CCl)nc1-c1ccccc1
- Source
- ZINC000000559390
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 3.102 |
| LogS | -4.015 | LogD | 3.961 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.271 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.965 | Caco-2 | -4.512 |
| MDCK | -4.622 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.633 | PPB | 99.663 |
| VD | 0.895 | Fu | 1.98 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.756 |
| CYP2A6 substrate | 0.778 | CYP2B6 substrate | 0.78 |
| CYP2C19 inhibitor | 0.897 | CYP2C19 substrate | 0.854 |
| CYP2C8 substrate | 0.736 | CYP2C9 inhibitor | 0.957 |
| CYP2C9 substrate | 0.623 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.373 | CYP2E1 substrate | 0.599 |
| CYP3A4 inhibitor | 0.056 | CYP3A4 substrate | 0.971 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.356 | CL | 11.635 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.835 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.289 |
| FDAMDD | 0.028 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.039 | Eye Corrosion | 0.176 |
| Eye Irritation | 0.042 | Respiratory Toxicity | 0.982 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.439 | IGC50 | 4.056 |
| LC50FM | 5.354 | LC50DM | 4.494 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.631 | NR-AR-LBD | 0.657 |
| NR-AhR | 0.978 | NR-Aromatase | 0.142 |
| NR-ER | 0.792 | NR-ER-LBD | 0.632 |
| NR-PPAR-gamma | 0.958 | SR-ARE | 0.98 |
| SR-ATAD5 | 0.924 | SR-HSE | 0.887 |
| SR-MMP | 0.955 | SR-p53 | 0.93 |
Similar covalent drugs
No similar covalent drugs found for this compound.