Compound information
- Natural Products
- ZC1654591
- Molecular Formula
- C12H8ClN3OS
- Molecular Weight
- 277.007660556 g/mol
- Structure
-
- IUPAC Name
- N-[4-(2-chlorophenyl)thiazol-2-yl]-2-cyano-acetamide
- InChI
- InChI=1S/C12H8ClN3OS/c13-9-4-2-1-3-8(9)10-7-18-12(15-10)16-11(17)5-6-14/h1-4,7H,5H2,(H,15,16,17)
- InChI Key
- MNELAXQLESEQGP-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)Nc1nc(-c2ccccc2Cl)cs1
- Source
- ZINC000003887023
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.78 Å2 | LogP | 2.991 |
| LogS | -4.45 | LogD | 3.347 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.009 |
| HIA | 0.953 | F20 % | 0.82 |
| F30 % | 0.307 | Caco-2 | -4.713 |
| MDCK | -4.562 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.473 | PPB | 95.333 |
| VD | 0.831 | Fu | 1.411 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.69 |
| CYP2A6 substrate | 0.686 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.726 | CYP2C19 substrate | 0.853 |
| CYP2C8 substrate | 0.833 | CYP2C9 inhibitor | 0.65 |
| CYP2C9 substrate | 0.99 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.632 | CYP2E1 substrate | 0.181 |
| CYP3A4 inhibitor | 0.32 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.419 | CL | 9.404 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.206 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.217 | Skin Sensitization | 0.933 |
| Carcinogenicity | 0.036 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.73 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.056 | IGC50 | 3.444 |
| LC50FM | 5.148 | LC50DM | 5.696 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.755 | NR-AR-LBD | 0.421 |
| NR-AhR | 0.978 | NR-Aromatase | 0.09 |
| NR-ER | 0.762 | NR-ER-LBD | 0.54 |
| NR-PPAR-gamma | 0.845 | SR-ARE | 0.777 |
| SR-ATAD5 | 0.851 | SR-HSE | 0.548 |
| SR-MMP | 0.96 | SR-p53 | 0.816 |
Similar covalent drugs
No similar covalent drugs found for this compound.