Compound information
- Natural Products
- ZC2350139
- Molecular Formula
- C12H10Cl2N2OS
- Molecular Weight
- 299.9890893 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m0/s1
- InChI Key
- ASZWBOKMGOGEGZ-ZETCQYMHSA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1nc(-c2ccccc2Cl)cs1
- Source
- ZINC000035186606
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 | 4.075 |
| LogS | -5.434 | LogD | 4.368 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.961 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.989 |
| F30 % | 0.953 | Caco-2 | -4.536 |
| MDCK | -4.582 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.06 | PPB | 98.88 |
| VD | 1.487 | Fu | 1.783 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.681 |
| CYP2A6 substrate | 0.804 | CYP2B6 substrate | 0.756 |
| CYP2C19 inhibitor | 0.724 | CYP2C19 substrate | 0.938 |
| CYP2C8 substrate | 0.83 | CYP2C9 inhibitor | 0.931 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.502 | CYP2E1 substrate | 0.229 |
| CYP3A4 inhibitor | 0.138 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.199 | CL | 7.779 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.956 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.05 |
| FDAMDD | 0.056 | Skin Sensitization | 0.698 |
| Carcinogenicity | 0.079 | Eye Corrosion | 0.015 |
| Eye Irritation | 0.054 | Respiratory Toxicity | 0.889 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.24 | IGC50 | 3.83 |
| LC50FM | 6.12 | LC50DM | 6.138 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.815 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.974 | NR-Aromatase | 0.382 |
| NR-ER | 0.802 | NR-ER-LBD | 0.551 |
| NR-PPAR-gamma | 0.865 | SR-ARE | 0.78 |
| SR-ATAD5 | 0.843 | SR-HSE | 0.641 |
| SR-MMP | 0.971 | SR-p53 | 0.843 |
Similar covalent drugs
No similar covalent drugs found for this compound.