Compound information
- Natural Products
- ZC2299595
- Molecular Formula
- C15H13BrN2O3S
- Molecular Weight
- 379.983025376 g/mol
- Structure
-
- IUPAC Name
- ethyl (E)-4-[[4-(4-bromophenyl)thiazol-2-yl]amino]-4-oxo-but-2-enoate
- InChI
- InChI=1S/C15H13BrN2O3S/c1-2-21-14(20)8-7-13(19)18-15-17-12(9-22-15)10-3-5-11(16)6-4-10/h3-9H,2H2,1H3,(H,17,18,19)/b8-7+
- InChI Key
- WNRMZMHFYCEWFU-BQYQJAHWSA-N
- SMILES
- CCOC(=O)/C=C/C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
- Source
- ZINC000005472364
Warheads
- Acrylamide
-
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | 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 | 4.325 |
| LogS | -5.145 | LogD | 4.698 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.645 | Pgp substrate | 0.001 |
| HIA | 0.958 | F20 % | 0.989 |
| F30 % | 0.515 | Caco-2 | -4.57 |
| MDCK | -4.768 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 99.623 |
| VD | 0.369 | Fu | 2.532 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.794 |
| CYP2A6 substrate | 0.676 | CYP2B6 substrate | 0.73 |
| CYP2C19 inhibitor | 0.575 | CYP2C19 substrate | 0.8 |
| CYP2C8 substrate | 0.775 | CYP2C9 inhibitor | 0.911 |
| CYP2C9 substrate | 0.795 | CYP2D6 inhibitor | 0.764 |
| CYP2D6 substrate | 0.651 | CYP2E1 substrate | 0.195 |
| CYP3A4 inhibitor | 0.06 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.453 | CL | 5.986 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.088 | Hepatotoxicity | 0.978 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.101 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.064 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.186 | Respiratory Toxicity | 0.055 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.708 | IGC50 | 4.138 |
| LC50FM | 5.522 | LC50DM | 5.583 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.3 | NR-AR-LBD | 0.589 |
| NR-AhR | 0.954 | NR-Aromatase | 0.089 |
| NR-ER | 0.722 | NR-ER-LBD | 0.733 |
| NR-PPAR-gamma | 0.948 | SR-ARE | 0.881 |
| SR-ATAD5 | 0.906 | SR-HSE | 0.666 |
| SR-MMP | 0.968 | SR-p53 | 0.851 |
Similar covalent drugs
No similar covalent drugs found for this compound.