Compound information
- Natural Products
- ZC630349
- Molecular Formula
- C11H12N2O5S
- Molecular Weight
- 284.046692484 g/mol
- Structure
-
- IUPAC Name
- (Z)-4-[(5-ethoxycarbonyl-4-methyl-thiazol-2-yl)amino]-4-oxo-but-2-enoic acid
- InChI
- InChI=1S/C11H12N2O5S/c1-3-18-10(17)9-6(2)12-11(19-9)13-7(14)4-5-8(15)16/h4-5H,3H2,1-2H3,(H,15,16)(H,12,13,14)/b5-4-
- InChI Key
- BACFRXSFGKHEMM-PLNGDYQASA-N
- SMILES
- CCOC(=O)c1sc(NC(=O)/C=C\C(=O)O)nc1C
- Source
- ZINC000016778933
Warheads
- Acrylamide
-
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 105.59 Å2 | LogP | 1.988 |
| LogS | -2.982 | LogD | 0.495 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.804 | Pgp substrate | 0.008 |
| HIA | 0.925 | F20 % | 0.619 |
| F30 % | 0.011 | Caco-2 | -5.791 |
| MDCK | -4.619 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.109 | PPB | 71.367 |
| VD | 1.022 | Fu | 0.774 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.013 | CYP1A2 substrate | 0.587 |
| CYP2A6 substrate | 0.613 | CYP2B6 substrate | 0.599 |
| CYP2C19 inhibitor | 0.031 | CYP2C19 substrate | 0.377 |
| CYP2C8 substrate | 0.474 | CYP2C9 inhibitor | 0.284 |
| CYP2C9 substrate | 0.052 | CYP2D6 inhibitor | 0.06 |
| CYP2D6 substrate | 0.068 | CYP2E1 substrate | 0.269 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.439 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.572 | CL | 3.213 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.049 | Hepatotoxicity | 0.95 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.037 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.613 | Respiratory Toxicity | 0.03 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.396 | IGC50 | 1.692 |
| LC50FM | 4.088 | LC50DM | 3.683 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.276 | NR-AR-LBD | 0.254 |
| NR-AhR | 0.074 | NR-Aromatase | 0.03 |
| NR-ER | 0.19 | NR-ER-LBD | 0.298 |
| NR-PPAR-gamma | 0.177 | SR-ARE | 0.696 |
| SR-ATAD5 | 0.364 | SR-HSE | 0.005 |
| SR-MMP | 0.036 | SR-p53 | 0.111 |
Similar covalent drugs
No similar covalent drugs found for this compound.