Compound information
- Natural Products
- ZC1208758
- Molecular Formula
- C14H12N2O3S
- Molecular Weight
- 288.056863244 g/mol
- Structure
-
- IUPAC Name
- (E)-4-[(5-methyl-4-phenyl-thiazol-2-yl)amino]-4-oxo-but-2-enoic acid
- InChI
- InChI=1S/C14H12N2O3S/c1-9-13(10-5-3-2-4-6-10)16-14(20-9)15-11(17)7-8-12(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17)/b8-7+
- InChI Key
- NIKQIHPYMBSKRA-BQYQJAHWSA-N
- SMILES
- Cc1sc(NC(=O)/C=C/C(=O)O)nc1-c1ccccc1
- Source
- ZINC000005533221
Warheads
- Acrylamide
-
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 79.29 Å2 | LogP | 3.151 |
| LogS | -3.462 | LogD | 2.638 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.009 |
| HIA | 0.962 | F20 % | 0.989 |
| F30 % | 0.932 | Caco-2 | -4.686 |
| MDCK | -4.754 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.034 | PPB | 101.247 |
| VD | 0.268 | Fu | 2.193 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.012 | CYP1A2 substrate | 0.719 |
| CYP2A6 substrate | 0.624 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.024 | CYP2C19 substrate | 0.506 |
| CYP2C8 substrate | 0.578 | CYP2C9 inhibitor | 0.376 |
| CYP2C9 substrate | 0.344 | CYP2D6 inhibitor | 0.063 |
| CYP2D6 substrate | 0.157 | CYP2E1 substrate | 0.494 |
| CYP3A4 inhibitor | 0.034 | CYP3A4 substrate | 0.592 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.67 | CL | 1.141 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.639 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.036 | Skin Sensitization | 0.405 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.61 | Respiratory Toxicity | 0.231 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.454 | IGC50 | 2.206 |
| LC50FM | 4.547 | LC50DM | 4.352 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.459 | NR-AR-LBD | 0.377 |
| NR-AhR | 0.903 | NR-Aromatase | 0.036 |
| NR-ER | 0.484 | NR-ER-LBD | 0.408 |
| NR-PPAR-gamma | 0.809 | SR-ARE | 0.839 |
| SR-ATAD5 | 0.78 | SR-HSE | 0.102 |
| SR-MMP | 0.584 | SR-p53 | 0.287 |
Similar covalent drugs
No similar covalent drugs found for this compound.