Compound information
- Natural Products
- ZC1649656
- Molecular Formula
- C12H11ClN2OS
- Molecular Weight
- 266.028061652 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(p-tolyl)thiazol-2-yl]acetamide
- InChI
- InChI=1S/C12H11ClN2OS/c1-8-2-4-9(5-3-8)10-7-17-12(14-10)15-11(16)6-13/h2-5,7H,6H2,1H3,(H,14,15,16)
- InChI Key
- OVZLZSDKRSUJAB-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)CCl)n2)cc1
- Source
- ZINC000000342410
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 | 3.477 |
| LogS | -4.364 | LogD | 4.215 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.892 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.938 | Caco-2 | -4.496 |
| MDCK | -4.65 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.338 | PPB | 98.735 |
| VD | 1.158 | Fu | 1.893 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.676 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.79 | CYP2C19 substrate | 0.895 |
| CYP2C8 substrate | 0.828 | CYP2C9 inhibitor | 0.945 |
| CYP2C9 substrate | 0.96 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.781 | CYP2E1 substrate | 0.401 |
| CYP3A4 inhibitor | 0.188 | CYP3A4 substrate | 0.966 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.229 | CL | 9.806 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.087 | Hepatotoxicity | 0.781 |
| Mutagenicity | 0.786 | Rat Oral Acute Toxicity | 0.265 |
| FDAMDD | 0.031 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.039 | Eye Corrosion | 0.192 |
| Eye Irritation | 0.048 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.243 | IGC50 | 4.152 |
| LC50FM | 5.571 | LC50DM | 4.362 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.64 | NR-AR-LBD | 0.715 |
| NR-AhR | 0.978 | NR-Aromatase | 0.128 |
| NR-ER | 0.833 | NR-ER-LBD | 0.734 |
| NR-PPAR-gamma | 0.969 | SR-ARE | 0.984 |
| SR-ATAD5 | 0.937 | SR-HSE | 0.918 |
| SR-MMP | 0.973 | SR-p53 | 0.938 |
Similar covalent drugs
No similar covalent drugs found for this compound.