Compound information
- Natural Products
- ZC643779
- Molecular Formula
- C11H12N2O5S
- Molecular Weight
- 284.046692484 g/mol
- Structure
-
- IUPAC Name
- (E)-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-SNAWJCMRSA-N
- SMILES
- CCOC(=O)c1sc(NC(=O)/C=C/C(=O)O)nc1C
- Source
- ZINC000008743132
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 | 2.148 |
| LogS | -3.416 | LogD | 0.656 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.064 | Pgp substrate | 0.008 |
| HIA | 0.62 | F20 % | 0.011 |
| F30 % | 0.021 | Caco-2 | -5.528 |
| MDCK | -4.539 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 61.489 |
| VD | 0.53 | Fu | 1.34 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.627 |
| CYP2A6 substrate | 0.567 | CYP2B6 substrate | 0.539 |
| CYP2C19 inhibitor | 0.024 | CYP2C19 substrate | 0.336 |
| CYP2C8 substrate | 0.456 | CYP2C9 inhibitor | 0.337 |
| CYP2C9 substrate | 0.16 | CYP2D6 inhibitor | 0.104 |
| CYP2D6 substrate | 0.072 | CYP2E1 substrate | 0.27 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.7 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.702 | CL | 2.31 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.247 | Hepatotoxicity | 0.722 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.039 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.788 | Respiratory Toxicity | 0.037 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.367 | IGC50 | 1.797 |
| LC50FM | 4.254 | LC50DM | 3.823 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.294 | NR-AR-LBD | 0.356 |
| NR-AhR | 0.49 | NR-Aromatase | 0.031 |
| NR-ER | 0.315 | NR-ER-LBD | 0.353 |
| NR-PPAR-gamma | 0.573 | SR-ARE | 0.192 |
| SR-ATAD5 | 0.713 | SR-HSE | 0.073 |
| SR-MMP | 0.061 | SR-p53 | 0.08 |
Similar covalent drugs
No similar covalent drugs found for this compound.