Compound information
- Natural Products
- ZC2120824
- Molecular Formula
- C17H12N2O3S
- Molecular Weight
- 324.056863244 g/mol
- Structure
-
- IUPAC Name
- (E)-4-[[4-(2-naphthyl)thiazol-2-yl]amino]-4-oxo-but-2-enoic acid
- InChI
- InChI=1S/C17H12N2O3S/c20-15(7-8-16(21)22)19-17-18-14(10-23-17)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H,21,22)(H,18,19,20)/b8-7+
- InChI Key
- RDIYWXLDIARVDR-BQYQJAHWSA-N
- SMILES
- O=C(O)/C=C/C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
- Source
- ZINC000000031444
Warheads
- Acrylamide
-
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| 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 | 4.049 |
| LogS | -4.689 | LogD | 3.919 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.002 |
| HIA | 0.919 | F20 % | 0.877 |
| F30 % | 0.651 | Caco-2 | -4.799 |
| MDCK | -4.877 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.025 | PPB | 100.706 |
| VD | 0.266 | Fu | 2.484 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.123 | CYP1A2 substrate | 0.789 |
| CYP2A6 substrate | 0.475 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.098 | CYP2C19 substrate | 0.539 |
| CYP2C8 substrate | 0.631 | CYP2C9 inhibitor | 0.164 |
| CYP2C9 substrate | 0.041 | CYP2D6 inhibitor | 0.131 |
| CYP2D6 substrate | 0.286 | CYP2E1 substrate | 0.437 |
| CYP3A4 inhibitor | 0.091 | CYP3A4 substrate | 0.87 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.513 | CL | -0.134 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.078 | Hepatotoxicity | 0.438 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.157 | Skin Sensitization | 0.462 |
| Carcinogenicity | 0.039 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.748 | Respiratory Toxicity | 0.504 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.355 | IGC50 | 2.96 |
| LC50FM | 5.101 | LC50DM | 4.158 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.514 | NR-AR-LBD | 0.46 |
| NR-AhR | 0.956 | NR-Aromatase | 0.039 |
| NR-ER | 0.688 | NR-ER-LBD | 0.669 |
| NR-PPAR-gamma | 0.91 | SR-ARE | 0.926 |
| SR-ATAD5 | 0.87 | SR-HSE | 0.141 |
| SR-MMP | 0.966 | SR-p53 | 0.596 |
Similar covalent drugs
No similar covalent drugs found for this compound.