Compound information
- Natural Products
- ZC2075708
- Molecular Formula
- C11H8Cl2N2OS
- Molecular Weight
- 285.973439236 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(2-chlorophenyl)thiazol-2-yl]acetamide
- InChI
- InChI=1S/C11H8Cl2N2OS/c12-5-10(16)15-11-14-9(6-17-11)7-3-1-2-4-8(7)13/h1-4,6H,5H2,(H,14,15,16)
- InChI Key
- SUXNSQAXQWMICL-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1nc(-c2ccccc2Cl)cs1
- Source
- ZINC000001392096
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 3.506 |
| LogS | -4.712 | LogD | 3.999 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.955 | Pgp substrate | 0.001 |
| HIA | 0.964 | F20 % | 0.99 |
| F30 % | 0.917 | Caco-2 | -4.576 |
| MDCK | -4.542 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.325 | PPB | 99.6 |
| VD | 1.305 | Fu | 1.808 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.695 |
| CYP2A6 substrate | 0.741 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.912 | CYP2C19 substrate | 0.841 |
| CYP2C8 substrate | 0.786 | CYP2C9 inhibitor | 0.962 |
| CYP2C9 substrate | 0.696 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.432 | CYP2E1 substrate | 0.32 |
| CYP3A4 inhibitor | 0.213 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.311 | CL | 8.586 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.922 |
| Mutagenicity | 0.11 | Rat Oral Acute Toxicity | 0.056 |
| FDAMDD | 0.035 | Skin Sensitization | 0.97 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.116 |
| Eye Irritation | 0.045 | Respiratory Toxicity | 0.983 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.445 | IGC50 | 3.789 |
| LC50FM | 5.784 | LC50DM | 4.94 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.68 | NR-AR-LBD | 0.699 |
| NR-AhR | 0.98 | NR-Aromatase | 0.228 |
| NR-ER | 0.833 | NR-ER-LBD | 0.733 |
| NR-PPAR-gamma | 0.966 | SR-ARE | 0.987 |
| SR-ATAD5 | 0.942 | SR-HSE | 0.929 |
| SR-MMP | 0.979 | SR-p53 | 0.952 |
Similar covalent drugs
No similar covalent drugs found for this compound.