Compound information
- Natural Products
- ZC1798309
- Molecular Formula
- C18H17N3O4S
- Molecular Weight
- 371.093977024 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxo-prop-1-enyl]amino]-4-phenyl-thiazole-5-carboxylate
- InChI
- InChI=1S/C18H17N3O4S/c1-3-24-16(22)13(10-19)11-20-18-21-14(12-8-6-5-7-9-12)15(26-18)17(23)25-4-2/h5-9,11H,3-4H2,1-2H3,(H,20,21)/b13-11+
- InChI Key
- CPLLLTFYZHYIEK-ACCUITESSA-N
- SMILES
- CCOC(=O)/C(C#N)=C/Nc1nc(-c2ccccc2)c(C(=O)OCC)s1
- Source
- ZINC000015575490
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 101.31 Å2 | LogP | 4.032 |
| LogS | -5.131 | LogD | 3.888 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.001 |
| HIA | 0.952 | F20 % | 0.162 |
| F30 % | 0.004 | Caco-2 | -5.42 |
| MDCK | -4.483 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 92.655 |
| VD | 0.637 | Fu | 1.956 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.647 |
| CYP2A6 substrate | 0.712 | CYP2B6 substrate | 0.803 |
| CYP2C19 inhibitor | 0.906 | CYP2C19 substrate | 0.802 |
| CYP2C8 substrate | 0.464 | CYP2C9 inhibitor | 0.965 |
| CYP2C9 substrate | 0.123 | CYP2D6 inhibitor | 0.816 |
| CYP2D6 substrate | 0.063 | CYP2E1 substrate | 0.095 |
| CYP3A4 inhibitor | 0.761 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.595 | CL | 12.183 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.068 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.346 | Skin Sensitization | 0.072 |
| Carcinogenicity | 0.088 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.18 | Respiratory Toxicity | 0.141 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.459 | IGC50 | 3.955 |
| LC50FM | 5.247 | LC50DM | 5.284 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.405 | NR-AR-LBD | 0.49 |
| NR-AhR | 0.853 | NR-Aromatase | 0.067 |
| NR-ER | 0.653 | NR-ER-LBD | 0.511 |
| NR-PPAR-gamma | 0.806 | SR-ARE | 0.882 |
| SR-ATAD5 | 0.875 | SR-HSE | 0.538 |
| SR-MMP | 0.941 | SR-p53 | 0.795 |
Similar covalent drugs
No similar covalent drugs found for this compound.