Compound information
- Natural Products
- ZC1279668
- Molecular Formula
- C15H14N2O3S
- Molecular Weight
- 302.072513308 g/mol
- Structure
-
- IUPAC Name
- ethyl (E)-4-oxo-4-[(4-phenylthiazol-2-yl)amino]but-2-enoate
- InChI
- InChI=1S/C15H14N2O3S/c1-2-20-14(19)9-8-13(18)17-15-16-12(10-21-15)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,16,17,18)/b9-8+
- InChI Key
- LJWLNXIGZBTSFQ-CMDGGOBGSA-N
- SMILES
- CCOC(=O)/C=C/C(=O)Nc1nc(-c2ccccc2)cs1
- Source
- ZINC000002940721
Warheads
- Acrylamide
-
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 68.29 Å2 | LogP | 3.639 |
| LogS | -4.328 | LogD | 4.511 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.337 | Pgp substrate | 0.001 |
| HIA | 0.966 | F20 % | 0.961 |
| F30 % | 0.073 | Caco-2 | -4.605 |
| MDCK | -4.599 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 97.941 |
| VD | 0.536 | Fu | 2.125 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.716 |
| CYP2A6 substrate | 0.725 | CYP2B6 substrate | 0.762 |
| CYP2C19 inhibitor | 0.16 | CYP2C19 substrate | 0.739 |
| CYP2C8 substrate | 0.639 | CYP2C9 inhibitor | 0.911 |
| CYP2C9 substrate | 0.085 | CYP2D6 inhibitor | 0.454 |
| CYP2D6 substrate | 0.269 | CYP2E1 substrate | 0.224 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.945 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.641 | CL | 8.575 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.125 | Hepatotoxicity | 0.469 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.109 | Skin Sensitization | 0.705 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.464 | Respiratory Toxicity | 0.089 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.557 | IGC50 | 3.628 |
| LC50FM | 5.407 | LC50DM | 4.946 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.405 | NR-AR-LBD | 0.523 |
| NR-AhR | 0.951 | NR-Aromatase | 0.078 |
| NR-ER | 0.719 | NR-ER-LBD | 0.676 |
| NR-PPAR-gamma | 0.93 | SR-ARE | 0.898 |
| SR-ATAD5 | 0.905 | SR-HSE | 0.499 |
| SR-MMP | 0.964 | SR-p53 | 0.83 |
Similar covalent drugs
No similar covalent drugs found for this compound.