Compound information
- Natural Products
- ZC2350232
- Molecular Formula
- C12H10Cl2N2OS
- Molecular Weight
- 299.9890893 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-chloro-N-[4-(2-chlorophenyl)thiazol-2-yl]propanamide
- InChI
- InChI=1S/C12H10Cl2N2OS/c1-7(13)11(17)16-12-15-10(6-18-12)8-4-2-3-5-9(8)14/h2-7H,1H3,(H,15,16,17)/t7-/m1/s1
- InChI Key
- ASZWBOKMGOGEGZ-SSDOTTSWSA-N
- SMILES
- C[C@@H](Cl)C(=O)Nc1nc(-c2ccccc2Cl)cs1
- Source
- ZINC000035186607
Warheads
- Halohydrocarbon
-
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 | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 4.073 |
| LogS | -5.215 | LogD | 4.322 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.602 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.965 | Caco-2 | -4.587 |
| MDCK | -4.551 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.074 | PPB | 97.1 |
| VD | 1.469 | Fu | 1.749 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.668 |
| CYP2A6 substrate | 0.743 | CYP2B6 substrate | 0.717 |
| CYP2C19 inhibitor | 0.961 | CYP2C19 substrate | 0.873 |
| CYP2C8 substrate | 0.763 | CYP2C9 inhibitor | 0.948 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.306 | CYP2E1 substrate | 0.612 |
| CYP3A4 inhibitor | 0.602 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.218 | CL | 8.07 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.703 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.057 | Skin Sensitization | 0.468 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.043 | Respiratory Toxicity | 0.897 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.501 | IGC50 | 3.794 |
| LC50FM | 5.997 | LC50DM | 5.416 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.786 | NR-AR-LBD | 0.324 |
| NR-AhR | 0.965 | NR-Aromatase | 0.258 |
| NR-ER | 0.767 | NR-ER-LBD | 0.527 |
| NR-PPAR-gamma | 0.825 | SR-ARE | 0.788 |
| SR-ATAD5 | 0.82 | SR-HSE | 0.27 |
| SR-MMP | 0.965 | SR-p53 | 0.789 |
Similar covalent drugs
No similar covalent drugs found for this compound.