Compound information
- Natural Products
- ZC814307
- Molecular Formula
- C13H10N2O3S
- Molecular Weight
- 274.04121318 g/mol
- Structure
-
- IUPAC Name
- (Z)-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-SREVYHEPSA-N
- SMILES
- O=C(O)/C=C\C(=O)Nc1nc(-c2ccccc2)cs1
- Source
- ZINC000100449999
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 | 2.84 |
| LogS | -3.275 | LogD | 2.163 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.103 | Pgp substrate | 0.002 |
| HIA | 0.953 | F20 % | 0.992 |
| F30 % | 0.351 | Caco-2 | -4.918 |
| MDCK | -5.043 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.16 | PPB | 96.661 |
| VD | 0.498 | Fu | 1.284 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.101 | CYP1A2 substrate | 0.673 |
| CYP2A6 substrate | 0.625 | CYP2B6 substrate | 0.679 |
| CYP2C19 inhibitor | 0.037 | CYP2C19 substrate | 0.569 |
| CYP2C8 substrate | 0.558 | CYP2C9 inhibitor | 0.206 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.082 |
| CYP2D6 substrate | 0.083 | CYP2E1 substrate | 0.504 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 0.223 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.607 | CL | 0.56 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.927 |
| Mutagenicity | 0.062 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.034 | Skin Sensitization | 0.19 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.669 | Respiratory Toxicity | 0.668 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.137 | IGC50 | 2.207 |
| LC50FM | 4.15 | LC50DM | 3.801 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.288 | NR-AR-LBD | 0.258 |
| NR-AhR | 0.143 | NR-Aromatase | 0.033 |
| NR-ER | 0.182 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.389 | SR-ARE | 0.906 |
| SR-ATAD5 | 0.537 | SR-HSE | 0.007 |
| SR-MMP | 0.095 | SR-p53 | 0.28 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.