Compound information
- Natural Products
- ZC2253074
- Molecular Formula
- C19H16N2O3S
- Molecular Weight
- 352.088163372 g/mol
- Structure
-
- IUPAC Name
- 2-(4-formylphenoxy)-N-[4-(p-tolyl)thiazol-2-yl]acetamide
- InChI
- InChI=1S/C19H16N2O3S/c1-13-2-6-15(7-3-13)17-12-25-19(20-17)21-18(23)11-24-16-8-4-14(10-22)5-9-16/h2-10,12H,11H2,1H3,(H,20,21,23)
- InChI Key
- VGXCIQMDMDDCKH-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)COc3ccc(C=O)cc3)n2)cc1
- Source
- ZINC000057464609
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 68.29 Å2 | LogP | 4.0 |
| LogS | -4.802 | LogD | 4.42 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.162 | Pgp substrate | 0.001 |
| HIA | 0.959 | F20 % | 0.991 |
| F30 % | 0.741 | Caco-2 | -4.698 |
| MDCK | -4.8 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.122 | PPB | 96.886 |
| VD | 0.818 | Fu | 2.046 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.879 | CYP1A2 substrate | 0.802 |
| CYP2A6 substrate | 0.463 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.6 | CYP2C19 substrate | 0.867 |
| CYP2C8 substrate | 0.89 | CYP2C9 inhibitor | 0.932 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.968 | CYP2E1 substrate | 0.246 |
| CYP3A4 inhibitor | 0.251 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.197 | CL | 8.355 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.048 | Hepatotoxicity | 0.687 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.094 | Skin Sensitization | 0.755 |
| Carcinogenicity | 0.487 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.161 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.532 | IGC50 | 4.274 |
| LC50FM | 4.241 | LC50DM | 5.44 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.828 | NR-AR-LBD | 0.365 |
| NR-AhR | 0.924 | NR-Aromatase | 0.057 |
| NR-ER | 0.904 | NR-ER-LBD | 0.717 |
| NR-PPAR-gamma | 0.925 | SR-ARE | 0.81 |
| SR-ATAD5 | 0.895 | SR-HSE | 0.651 |
| SR-MMP | 0.949 | SR-p53 | 0.842 |
Similar covalent drugs
No similar covalent drugs found for this compound.