Compound information
- Natural Products
- ZC2292494
- Molecular Formula
- C20H16N2O4S
- Molecular Weight
- 380.083077992 g/mol
- Structure
-
- IUPAC Name
- [2-oxo-2-[[4-(p-tolyl)thiazol-2-yl]amino]ethyl] 4-formylbenzoate
- InChI
- InChI=1S/C20H16N2O4S/c1-13-2-6-15(7-3-13)17-12-27-20(21-17)22-18(24)11-26-19(25)16-8-4-14(10-23)5-9-16/h2-10,12H,11H2,1H3,(H,21,22,24)
- InChI Key
- AHMFHNSCWDBHMB-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(C=O)cc3)n2)cc1
- Source
- ZINC000006407880
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 85.36 Å2 | LogP | 4.181 |
| LogS | -4.946 | LogD | 4.106 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.898 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.077 |
| F30 % | 0.085 | Caco-2 | -4.757 |
| MDCK | -4.642 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.048 | PPB | 90.557 |
| VD | 0.631 | Fu | 2.001 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.955 | CYP1A2 substrate | 0.733 |
| CYP2A6 substrate | 0.5 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.779 | CYP2C19 substrate | 0.842 |
| CYP2C8 substrate | 0.844 | CYP2C9 inhibitor | 0.934 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.94 | CYP2E1 substrate | 0.136 |
| CYP3A4 inhibitor | 0.189 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.271 | CL | 7.042 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.127 | Hepatotoxicity | 0.382 |
| Mutagenicity | 0.038 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.039 | Skin Sensitization | 0.286 |
| Carcinogenicity | 0.421 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.045 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.765 | IGC50 | 4.355 |
| LC50FM | 3.185 | LC50DM | 4.782 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.797 | NR-AR-LBD | 0.416 |
| NR-AhR | 0.873 | NR-Aromatase | 0.041 |
| NR-ER | 0.905 | NR-ER-LBD | 0.771 |
| NR-PPAR-gamma | 0.906 | SR-ARE | 0.74 |
| SR-ATAD5 | 0.902 | SR-HSE | 0.549 |
| SR-MMP | 0.952 | SR-p53 | 0.863 |
Similar covalent drugs
No similar covalent drugs found for this compound.