Compound information
- Natural Products
- ZC81312
- Molecular Formula
- C8H8O4S
- Molecular Weight
- 200.014329736 g/mol
- Structure
-
- IUPAC Name
- 2-oxo-2-phenyl-ethanesulfonic acid
- InChI
- InChI=1S/C8H8O4S/c9-8(6-13(10,11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11,12)
- InChI Key
- OESPNJQIRRMMGU-UHFFFAOYSA-N
- SMILES
- O=C(CS(=O)(=O)O)c1ccccc1
- Source
- ZINC000001764760
Warheads
- Sulfonic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | 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 | 0.028 |
| LogS | -0.994 | LogD | -0.131 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.106 | Pgp substrate | 0.003 |
| HIA | 0.904 | F20 % | 0.734 |
| F30 % | 0.192 | Caco-2 | -4.678 |
| MDCK | -4.985 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 49.593 |
| VD | 0.732 | Fu | 0.501 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.393 |
| CYP2A6 substrate | 0.572 | CYP2B6 substrate | 0.603 |
| CYP2C19 inhibitor | 0.1 | CYP2C19 substrate | 0.598 |
| CYP2C8 substrate | 0.546 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 0.439 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.348 | CYP2E1 substrate | 0.301 |
| CYP3A4 inhibitor | 0.001 | CYP3A4 substrate | 0.026 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.861 | CL | 1.396 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.89 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.108 |
| FDAMDD | 0.438 | Skin Sensitization | 0.891 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.666 |
| Eye Irritation | 0.975 | Respiratory Toxicity | 0.8 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.526 | IGC50 | 3.236 |
| LC50FM | 3.693 | LC50DM | 3.929 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.147 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.005 | NR-Aromatase | 0.046 |
| NR-ER | 0.245 | NR-ER-LBD | 0.289 |
| NR-PPAR-gamma | 0.193 | SR-ARE | 0.113 |
| SR-ATAD5 | 0.311 | SR-HSE | 0.064 |
| SR-MMP | 0.031 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.