Compound information
- Natural Products
- ZC619235
- Molecular Formula
- C11H13NO4S
- Molecular Weight
- 255.056528896 g/mol
- Structure
-
- IUPAC Name
- methyl 2-[4-(vinylsulfonylamino)phenyl]acetate
- InChI
- InChI=1S/C11H13NO4S/c1-3-17(14,15)12-10-6-4-9(5-7-10)8-11(13)16-2/h3-7,12H,1,8H2,2H3
- InChI Key
- GTFPCQFBEBZVNE-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)Nc1ccc(CC(=O)OC)cc1
- Source
- ZINC000618255652
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.47 Å2 | LogP | 1.076 |
| LogS | -2.546 | LogD | 0.508 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.852 | Pgp substrate | 0.007 |
| HIA | 0.949 | F20 % | 0.985 |
| F30 % | 0.682 | Caco-2 | -4.646 |
| MDCK | -4.891 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.738 | PPB | 60.521 |
| VD | 0.882 | Fu | 0.139 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.179 | CYP1A2 substrate | 0.305 |
| CYP2A6 substrate | 0.25 | CYP2B6 substrate | 0.44 |
| CYP2C19 inhibitor | 0.27 | CYP2C19 substrate | 0.585 |
| CYP2C8 substrate | 0.66 | CYP2C9 inhibitor | 0.214 |
| CYP2C9 substrate | 0.042 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.315 | CYP2E1 substrate | 0.272 |
| CYP3A4 inhibitor | 0.198 | CYP3A4 substrate | 0.021 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.291 | CL | 2.628 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.557 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.029 | Skin Sensitization | 0.97 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.185 | Respiratory Toxicity | 0.047 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.743 | IGC50 | 3.653 |
| LC50FM | 4.142 | LC50DM | 4.283 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.287 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.006 | NR-Aromatase | 0.03 |
| NR-ER | 0.466 | NR-ER-LBD | 0.295 |
| NR-PPAR-gamma | 0.317 | SR-ARE | 0.049 |
| SR-ATAD5 | 0.364 | SR-HSE | 0.036 |
| SR-MMP | 0.017 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.