Compound information
- Natural Products
- ZC403886
- Molecular Formula
- C8H7ClO4S
- Molecular Weight
- 233.975357384 g/mol
- Structure
-
- IUPAC Name
- 2-(4-chlorophenyl)-2-oxo-ethanesulfonic acid
- InChI
- InChI=1S/C8H7ClO4S/c9-7-3-1-6(2-4-7)8(10)5-14(11,12)13/h1-4H,5H2,(H,11,12,13)
- InChI Key
- LDURQPAFCSQUNG-UHFFFAOYSA-N
- SMILES
- O=C(CS(=O)(=O)O)c1ccc(Cl)cc1
- Source
- ZINC000002826165
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 | 0.944 |
| LogS | -2.11 | LogD | 0.71 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.122 | Pgp substrate | 0.003 |
| HIA | 0.959 | F20 % | 0.895 |
| F30 % | 0.309 | Caco-2 | -4.658 |
| MDCK | -5.0 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 68.138 |
| VD | 0.594 | Fu | 0.719 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.49 |
| CYP2A6 substrate | 0.475 | CYP2B6 substrate | 0.584 |
| CYP2C19 inhibitor | 0.126 | CYP2C19 substrate | 0.734 |
| CYP2C8 substrate | 0.737 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 0.676 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.525 | CYP2E1 substrate | 0.215 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.039 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.699 | CL | 1.701 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.98 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.219 |
| FDAMDD | 0.338 | Skin Sensitization | 0.855 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.769 |
| Eye Irritation | 0.885 | Respiratory Toxicity | 0.643 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.537 | IGC50 | 3.243 |
| LC50FM | 3.825 | LC50DM | 4.009 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.114 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.009 | NR-Aromatase | 0.045 |
| NR-ER | 0.27 | NR-ER-LBD | 0.341 |
| NR-PPAR-gamma | 0.228 | SR-ARE | 0.243 |
| SR-ATAD5 | 0.301 | SR-HSE | 0.062 |
| SR-MMP | 0.032 | SR-p53 | 0.022 |
Similar covalent drugs
No similar covalent drugs found for this compound.