Compound information
- Natural Products
- ZC2258100
- Molecular Formula
- C19H16N2O3S
- Molecular Weight
- 352.088163372 g/mol
- Structure
-
- IUPAC Name
- 2-(4-formylphenoxy)-N-(5-methyl-4-phenyl-thiazol-2-yl)acetamide
- InChI
- InChI=1S/C19H16N2O3S/c1-13-18(15-5-3-2-4-6-15)21-19(25-13)20-17(23)12-24-16-9-7-14(11-22)8-10-16/h2-11H,12H2,1H3,(H,20,21,23)
- InChI Key
- MMBLMPRSMZFZNK-UHFFFAOYSA-N
- SMILES
- Cc1sc(NC(=O)COc2ccc(C=O)cc2)nc1-c1ccccc1
- Source
- ZINC000408599846
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 | 3.634 |
| LogS | -4.386 | LogD | 4.26 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.947 | Caco-2 | -4.699 |
| MDCK | -4.787 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.284 | PPB | 99.521 |
| VD | 0.683 | Fu | 2.042 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.976 | CYP1A2 substrate | 0.806 |
| CYP2A6 substrate | 0.545 | CYP2B6 substrate | 0.762 |
| CYP2C19 inhibitor | 0.883 | CYP2C19 substrate | 0.875 |
| CYP2C8 substrate | 0.831 | CYP2C9 inhibitor | 0.988 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.936 | CYP2E1 substrate | 0.451 |
| CYP3A4 inhibitor | 0.078 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.288 | CL | 11.124 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.632 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.12 | Skin Sensitization | 0.853 |
| Carcinogenicity | 0.576 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.543 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.368 | IGC50 | 3.983 |
| LC50FM | 5.367 | LC50DM | 5.742 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.823 | NR-AR-LBD | 0.289 |
| NR-AhR | 0.944 | NR-Aromatase | 0.05 |
| NR-ER | 0.882 | NR-ER-LBD | 0.573 |
| NR-PPAR-gamma | 0.896 | SR-ARE | 0.754 |
| SR-ATAD5 | 0.877 | SR-HSE | 0.418 |
| SR-MMP | 0.935 | SR-p53 | 0.846 |
Similar covalent drugs
No similar covalent drugs found for this compound.