Compound information
- Natural Products
- ZC1287387
- Molecular Formula
- C15H14N2O4S
- Molecular Weight
- 318.067427928 g/mol
- Structure
-
- IUPAC Name
- (E)-4-[[4-(4-ethoxyphenyl)thiazol-2-yl]amino]-4-oxo-but-2-enoic acid
- InChI
- InChI=1S/C15H14N2O4S/c1-2-21-11-5-3-10(4-6-11)12-9-22-15(16-12)17-13(18)7-8-14(19)20/h3-9H,2H2,1H3,(H,19,20)(H,16,17,18)/b8-7+
- InChI Key
- GJPLXODSICPNEY-BQYQJAHWSA-N
- SMILES
- CCOc1ccc(-c2csc(NC(=O)/C=C/C(=O)O)n2)cc1
- Source
- ZINC000000474679
Warheads
- Acrylamide
-
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 88.52 Å2 | LogP | 3.488 |
| LogS | -4.245 | LogD | 3.332 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.002 |
| HIA | 0.952 | F20 % | 0.98 |
| F30 % | 0.463 | Caco-2 | -4.666 |
| MDCK | -4.81 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 91.347 |
| VD | 0.349 | Fu | 1.971 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.132 | CYP1A2 substrate | 0.694 |
| CYP2A6 substrate | 0.448 | CYP2B6 substrate | 0.603 |
| CYP2C19 inhibitor | 0.05 | CYP2C19 substrate | 0.548 |
| CYP2C8 substrate | 0.592 | CYP2C9 inhibitor | 0.686 |
| CYP2C9 substrate | 0.981 | CYP2D6 inhibitor | 0.067 |
| CYP2D6 substrate | 0.349 | CYP2E1 substrate | 0.381 |
| CYP3A4 inhibitor | 0.065 | CYP3A4 substrate | 0.944 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.486 | CL | 0.49 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.067 | Hepatotoxicity | 0.305 |
| Mutagenicity | 0.062 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.076 | Skin Sensitization | 0.033 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.515 | Respiratory Toxicity | 0.32 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.316 | IGC50 | 2.206 |
| LC50FM | 4.86 | LC50DM | 4.166 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.477 | NR-AR-LBD | 0.472 |
| NR-AhR | 0.547 | NR-Aromatase | 0.033 |
| NR-ER | 0.644 | NR-ER-LBD | 0.584 |
| NR-PPAR-gamma | 0.882 | SR-ARE | 0.881 |
| SR-ATAD5 | 0.852 | SR-HSE | 0.114 |
| SR-MMP | 0.931 | SR-p53 | 0.483 |
Similar covalent drugs
No similar covalent drugs found for this compound.