Compound information
- Natural Products
- ZC1671089
- Molecular Formula
- C14H13ClN2O3S
- Molecular Weight
- 324.033540956 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[(2-chloroacetyl)amino]-4-phenyl-thiazole-5-carboxylate
- InChI
- InChI=1S/C14H13ClN2O3S/c1-2-20-13(19)12-11(9-6-4-3-5-7-9)17-14(21-12)16-10(18)8-15/h3-7H,2,8H2,1H3,(H,16,17,18)
- InChI Key
- SPKXBULYVTZYLZ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1sc(NC(=O)CCl)nc1-c1ccccc1
- Source
- ZINC000071789066
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 68.29 Å2 | LogP | 3.221 |
| LogS | -3.971 | LogD | 3.391 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.981 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.202 |
| F30 % | 0.083 | Caco-2 | -4.893 |
| MDCK | -4.466 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.546 | PPB | 98.027 |
| VD | 0.854 | Fu | 1.744 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.663 |
| CYP2A6 substrate | 0.685 | CYP2B6 substrate | 0.768 |
| CYP2C19 inhibitor | 0.937 | CYP2C19 substrate | 0.785 |
| CYP2C8 substrate | 0.596 | CYP2C9 inhibitor | 0.992 |
| CYP2C9 substrate | 0.305 | CYP2D6 inhibitor | 0.041 |
| CYP2D6 substrate | 0.13 | CYP2E1 substrate | 0.145 |
| CYP3A4 inhibitor | 0.101 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.505 | CL | 10.813 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.071 | Hepatotoxicity | 0.699 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.019 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.192 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.071 | Respiratory Toxicity | 0.861 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.21 | IGC50 | 4.228 |
| LC50FM | 5.354 | LC50DM | 4.083 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.709 | NR-AR-LBD | 0.744 |
| NR-AhR | 0.985 | NR-Aromatase | 0.126 |
| NR-ER | 0.775 | NR-ER-LBD | 0.677 |
| NR-PPAR-gamma | 0.96 | SR-ARE | 0.98 |
| SR-ATAD5 | 0.947 | SR-HSE | 0.878 |
| SR-MMP | 0.954 | SR-p53 | 0.946 |
Similar covalent drugs
No similar covalent drugs found for this compound.