Compound information
- Natural Products
- ZC755564
- Molecular Formula
- C8H7BrO2S
- Molecular Weight
- 245.935012564 g/mol
- Structure
-
- IUPAC Name
- 1-bromo-3-vinylsulfonyl-benzene
- InChI
- InChI=1S/C8H7BrO2S/c1-2-12(10,11)8-5-3-4-7(9)6-8/h2-6H,1H2
- InChI Key
- OLIANFUVVGMTDW-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)c1cccc(Br)c1
- Source
- ZINC000000409109
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 | 2.377 |
| LogS | -3.246 | LogD | 2.579 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.934 | Pgp substrate | 0.055 |
| HIA | 0.968 | F20 % | 0.99 |
| F30 % | 0.98 | Caco-2 | -4.634 |
| MDCK | -4.962 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 83.229 |
| VD | 0.916 | Fu | 0.406 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.324 | CYP1A2 substrate | 0.716 |
| CYP2A6 substrate | 0.605 | CYP2B6 substrate | 0.724 |
| CYP2C19 inhibitor | 0.89 | CYP2C19 substrate | 0.87 |
| CYP2C8 substrate | 0.7 | CYP2C9 inhibitor | 0.265 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.086 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.974 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.405 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.21 | CL | 1.281 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.074 |
| FDAMDD | 0.349 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.078 | Eye Corrosion | 0.996 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.699 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.096 | IGC50 | 3.848 |
| LC50FM | 4.089 | LC50DM | 4.653 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.157 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.013 | NR-Aromatase | 0.055 |
| NR-ER | 0.288 | NR-ER-LBD | 0.275 |
| NR-PPAR-gamma | 0.61 | SR-ARE | 0.063 |
| SR-ATAD5 | 0.307 | SR-HSE | 0.041 |
| SR-MMP | 0.023 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.