Compound information
- Natural Products
- ZC754958
- Molecular Formula
- C8H7ClO2S
- Molecular Weight
- 201.985528144 g/mol
- Structure
-
- IUPAC Name
- 1-chloro-4-vinylsulfonyl-benzene
- InChI
- InChI=1S/C8H7ClO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h2-6H,1H2
- InChI Key
- IBJGVAOFRSKZPY-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)c1ccc(Cl)cc1
- Source
- ZINC000001734886
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.199 |
| LogS | -3.461 | LogD | 2.555 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.373 | Pgp substrate | 0.044 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.975 | Caco-2 | -4.508 |
| MDCK | -4.784 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.963 | PPB | 68.352 |
| VD | 0.957 | Fu | 0.656 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.482 | CYP1A2 substrate | 0.492 |
| CYP2A6 substrate | 0.536 | CYP2B6 substrate | 0.599 |
| CYP2C19 inhibitor | 0.356 | CYP2C19 substrate | 0.856 |
| CYP2C8 substrate | 0.784 | CYP2C9 inhibitor | 0.344 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.522 |
| CYP2D6 substrate | 0.946 | CYP2E1 substrate | 0.988 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.393 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.128 | CL | 1.524 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.951 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.076 |
| FDAMDD | 0.099 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.033 | Eye Corrosion | 0.984 |
| Eye Irritation | 0.947 | Respiratory Toxicity | 0.454 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.115 | IGC50 | 3.594 |
| LC50FM | 3.856 | LC50DM | 4.334 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.143 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.013 | NR-Aromatase | 0.073 |
| NR-ER | 0.331 | NR-ER-LBD | 0.299 |
| NR-PPAR-gamma | 0.647 | SR-ARE | 0.067 |
| SR-ATAD5 | 0.306 | SR-HSE | 0.042 |
| SR-MMP | 0.026 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.