Compound information
- Natural Products
- ZC61079
- Molecular Formula
- C6H6O3S
- Molecular Weight
- 158.003765052 g/mol
- Structure
-
- IUPAC Name
- benzenesulfonic acid
- InChI
- InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
- InChI Key
- SRSXLGNVWSONIS-UHFFFAOYSA-N
- SMILES
- O=S(=O)(O)c1ccccc1
- Source
- ZINC000001555312
Warheads
- Sulfonic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | -0.731 |
| LogS | -0.175 | LogD | -0.195 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.002 |
| HIA | 0.966 | F20 % | 0.989 |
| F30 % | 0.957 | Caco-2 | -5.358 |
| MDCK | -4.718 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.522 | PPB | 53.453 |
| VD | 0.935 | Fu | 0.293 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.386 |
| CYP2A6 substrate | 0.471 | CYP2B6 substrate | 0.548 |
| CYP2C19 inhibitor | 0.004 | CYP2C19 substrate | 0.581 |
| CYP2C8 substrate | 0.533 | CYP2C9 inhibitor | 0.003 |
| CYP2C9 substrate | 0.131 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.304 | CYP2E1 substrate | 0.841 |
| CYP3A4 inhibitor | 0.0 | CYP3A4 substrate | 0.051 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.493 | CL | 0.922 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.526 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.28 | Skin Sensitization | 0.025 |
| Carcinogenicity | 0.059 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.986 | Respiratory Toxicity | 0.757 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.729 | IGC50 | 2.316 |
| LC50FM | 3.31 | LC50DM | 3.002 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.156 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.007 | NR-Aromatase | 0.044 |
| NR-ER | 0.246 | NR-ER-LBD | 0.286 |
| NR-PPAR-gamma | 0.216 | SR-ARE | 0.09 |
| SR-ATAD5 | 0.24 | SR-HSE | 0.041 |
| SR-MMP | 0.025 | SR-p53 | 0.023 |
Similar covalent drugs
No similar covalent drugs found for this compound.