Compound information
- Natural Products
- ZC815017
- Molecular Formula
- C13H10N2O3S
- Molecular Weight
- 274.04121318 g/mol
- Structure
-
- IUPAC Name
- (E)-4-oxo-4-[(4-phenylthiazol-2-yl)amino]but-2-enoic acid
- InChI
- InChI=1S/C13H10N2O3S/c16-11(6-7-12(17)18)15-13-14-10(8-19-13)9-4-2-1-3-5-9/h1-8H,(H,17,18)(H,14,15,16)/b7-6+
- InChI Key
- QHOGPVCLQLWLMW-VOTSOKGWSA-N
- SMILES
- O=C(O)/C=C/C(=O)Nc1nc(-c2ccccc2)cs1
- Source
- ZINC000000096309
Warheads
- Acrylamide
-
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 79.29 Å2 | LogP | 3.127 |
| LogS | -3.532 | LogD | 2.604 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.002 |
| HIA | 0.896 | F20 % | 0.952 |
| F30 % | 0.635 | Caco-2 | -4.687 |
| MDCK | -4.828 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.034 | PPB | 97.598 |
| VD | 0.244 | Fu | 2.024 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.051 | CYP1A2 substrate | 0.673 |
| CYP2A6 substrate | 0.565 | CYP2B6 substrate | 0.676 |
| CYP2C19 inhibitor | 0.04 | CYP2C19 substrate | 0.486 |
| CYP2C8 substrate | 0.576 | CYP2C9 inhibitor | 0.347 |
| CYP2C9 substrate | 0.041 | CYP2D6 inhibitor | 0.116 |
| CYP2D6 substrate | 0.133 | CYP2E1 substrate | 0.448 |
| CYP3A4 inhibitor | 0.064 | CYP3A4 substrate | 0.515 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.607 | CL | 0.278 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.376 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.034 | Skin Sensitization | 0.406 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.822 | Respiratory Toxicity | 0.409 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.214 | IGC50 | 2.192 |
| LC50FM | 4.386 | LC50DM | 3.911 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.494 | NR-AR-LBD | 0.372 |
| NR-AhR | 0.843 | NR-Aromatase | 0.038 |
| NR-ER | 0.533 | NR-ER-LBD | 0.484 |
| NR-PPAR-gamma | 0.804 | SR-ARE | 0.905 |
| SR-ATAD5 | 0.829 | SR-HSE | 0.111 |
| SR-MMP | 0.826 | SR-p53 | 0.322 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.