Compound information
- Natural Products
- ZC393030
- Molecular Formula
- C9H8O4S
- Molecular Weight
- 212.014329736 g/mol
- Structure
-
- IUPAC Name
- 4-vinylsulfonylbenzoic acid
- InChI
- InChI=1S/C9H8O4S/c1-2-14(12,13)8-5-3-7(4-6-8)9(10)11/h2-6H,1H2,(H,10,11)
- InChI Key
- XVNBCTUERGUCCX-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)c1ccc(C(=O)O)cc1
- Source
- ZINC000039641469
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.44 Å2 | LogP | 1.835 |
| LogS | -2.904 | LogD | 0.448 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.005 | Pgp substrate | 0.016 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.96 | Caco-2 | -5.288 |
| MDCK | -5.439 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.85 | PPB | 55.057 |
| VD | 0.866 | Fu | 0.133 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.359 |
| CYP2A6 substrate | 0.35 | CYP2B6 substrate | 0.462 |
| CYP2C19 inhibitor | 0.001 | CYP2C19 substrate | 0.655 |
| CYP2C8 substrate | 0.547 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.214 | CYP2E1 substrate | 0.921 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.067 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.718 | CL | 0.512 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.156 | Hepatotoxicity | 0.659 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.008 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.013 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.723 | Respiratory Toxicity | 0.077 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.04 | IGC50 | 2.859 |
| LC50FM | 3.484 | LC50DM | 4.016 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.195 | NR-AR-LBD | 0.332 |
| NR-AhR | 0.009 | NR-Aromatase | 0.033 |
| NR-ER | 0.199 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.572 | SR-ARE | 0.14 |
| SR-ATAD5 | 0.286 | SR-HSE | 0.026 |
| SR-MMP | 0.013 | SR-p53 | 0.054 |
Similar covalent drugs
No similar covalent drugs found for this compound.