Compound information
- Natural Products
- ZC1194598
- Molecular Formula
- C13H11NO3S
- Molecular Weight
- 261.045964212 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-formyl-4-phenyl-thiazole-5-carboxylate
- InChI
- InChI=1S/C13H11NO3S/c1-2-17-13(16)12-11(14-10(8-15)18-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3
- InChI Key
- MDJFNWCLKSNOJF-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1sc(C=O)nc1-c1ccccc1
- Source
- ZINC000199818337
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 56.26 Å2 | LogP | 3.099 |
| LogS | -3.153 | LogD | 2.782 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.676 |
| F30 % | 0.044 | Caco-2 | -5.243 |
| MDCK | -4.381 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.062 | PPB | 93.564 |
| VD | 0.944 | Fu | 1.558 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.652 |
| CYP2A6 substrate | 0.649 | CYP2B6 substrate | 0.739 |
| CYP2C19 inhibitor | 0.964 | CYP2C19 substrate | 0.703 |
| CYP2C8 substrate | 0.454 | CYP2C9 inhibitor | 0.987 |
| CYP2C9 substrate | 0.085 | CYP2D6 inhibitor | 0.063 |
| CYP2D6 substrate | 0.113 | CYP2E1 substrate | 0.14 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.943 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.601 | CL | 10.554 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.13 | Hepatotoxicity | 0.801 |
| Mutagenicity | 0.035 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.045 | Skin Sensitization | 0.903 |
| Carcinogenicity | 0.666 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.777 | Respiratory Toxicity | 0.606 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.219 | IGC50 | 4.163 |
| LC50FM | 5.269 | LC50DM | 4.322 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.791 | NR-AR-LBD | 0.579 |
| NR-AhR | 0.933 | NR-Aromatase | 0.096 |
| NR-ER | 0.771 | NR-ER-LBD | 0.516 |
| NR-PPAR-gamma | 0.877 | SR-ARE | 0.289 |
| SR-ATAD5 | 0.876 | SR-HSE | 0.401 |
| SR-MMP | 0.947 | SR-p53 | 0.85 |
Similar covalent drugs
No similar covalent drugs found for this compound.