Compound information
- Natural Products
- ZC656686
- Molecular Formula
- C8H7BrO4S
- Molecular Weight
- 277.924841804 g/mol
- Structure
-
- IUPAC Name
- 2-(4-bromophenyl)-2-oxo-ethanesulfonic acid
- InChI
- InChI=1S/C8H7BrO4S/c9-7-3-1-6(2-4-7)8(10)5-14(11,12)13/h1-4H,5H2,(H,11,12,13)
- InChI Key
- YBKJPTKKMZYHIX-UHFFFAOYSA-N
- SMILES
- O=C(CS(=O)(=O)O)c1ccc(Br)cc1
- Source
- ZINC000001737490
Warheads
- Sulfonic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.44 Å2 | LogP | 1.145 |
| LogS | -2.424 | LogD | 0.72 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.155 | Pgp substrate | 0.01 |
| HIA | 0.968 | F20 % | 0.982 |
| F30 % | 0.916 | Caco-2 | -4.529 |
| MDCK | -5.003 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 80.254 |
| VD | 0.572 | Fu | 0.568 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.476 |
| CYP2A6 substrate | 0.452 | CYP2B6 substrate | 0.557 |
| CYP2C19 inhibitor | 0.15 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.728 | CYP2C9 inhibitor | 0.025 |
| CYP2C9 substrate | 0.713 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.466 | CYP2E1 substrate | 0.211 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.038 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.661 | CL | 1.66 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.353 |
| FDAMDD | 0.602 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.996 |
| Eye Irritation | 0.954 | Respiratory Toxicity | 0.898 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.503 | IGC50 | 3.553 |
| LC50FM | 4.007 | LC50DM | 4.144 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.131 | NR-AR-LBD | 0.254 |
| NR-AhR | 0.011 | NR-Aromatase | 0.043 |
| NR-ER | 0.257 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.24 | SR-ARE | 0.235 |
| SR-ATAD5 | 0.296 | SR-HSE | 0.062 |
| SR-MMP | 0.032 | SR-p53 | 0.022 |
Similar covalent drugs
No similar covalent drugs found for this compound.