Compound information
- Natural Products
- ZC183902
- Molecular Formula
- C8H8O2S
- Molecular Weight
- 168.024500496 g/mol
- Structure
-
- IUPAC Name
- vinylsulfonylbenzene
- InChI
- InChI=1S/C8H8O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2
- InChI Key
- UJTPZISIAWDGFF-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)c1ccccc1
- Source
- ZINC000000391881
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.454 |
| LogS | -2.484 | LogD | 1.577 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.126 | Pgp substrate | 0.029 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.974 | Caco-2 | -4.565 |
| MDCK | -4.684 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.978 | PPB | 53.179 |
| VD | 0.977 | Fu | 0.254 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.412 |
| CYP2A6 substrate | 0.557 | CYP2B6 substrate | 0.602 |
| CYP2C19 inhibitor | 0.094 | CYP2C19 substrate | 0.779 |
| CYP2C8 substrate | 0.631 | CYP2C9 inhibitor | 0.043 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.661 | CYP2E1 substrate | 0.99 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.301 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.254 | CL | 1.41 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.459 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.041 |
| FDAMDD | 0.126 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.076 | Eye Corrosion | 0.864 |
| Eye Irritation | 0.985 | Respiratory Toxicity | 0.631 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.862 | IGC50 | 3.296 |
| LC50FM | 3.412 | LC50DM | 4.297 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.171 | NR-AR-LBD | 0.246 |
| NR-AhR | 0.01 | NR-Aromatase | 0.05 |
| NR-ER | 0.321 | NR-ER-LBD | 0.288 |
| NR-PPAR-gamma | 0.553 | SR-ARE | 0.098 |
| SR-ATAD5 | 0.326 | SR-HSE | 0.044 |
| SR-MMP | 0.018 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.