Compound information
- Natural Products
- ZC91869
- Molecular Formula
- C7H6O6S
- Molecular Weight
- 217.988508912 g/mol
- Structure
-
- IUPAC Name
- 2-sulfooxybenzoic acid
- InChI
- InChI=1S/C7H6O6S/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
- InChI Key
- MOODSJOROWROTO-UHFFFAOYSA-N
- SMILES
- O=C(O)c1ccccc1OS(=O)(=O)O
- Source
- ZINC000002243731
Warheads
- Sulfonic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 100.9 Å2 | LogP | 0.265 |
| LogS | 0.042 | LogD | -1.162 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.002 | Pgp substrate | 0.023 |
| HIA | 0.036 | F20 % | 0.403 |
| F30 % | 0.318 | Caco-2 | -5.582 |
| MDCK | -5.214 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.881 | PPB | 69.098 |
| VD | 0.579 | Fu | 0.323 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.35 |
| CYP2A6 substrate | 0.306 | CYP2B6 substrate | 0.414 |
| CYP2C19 inhibitor | 0.002 | CYP2C19 substrate | 0.379 |
| CYP2C8 substrate | 0.423 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 0.172 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.036 | CYP2E1 substrate | 0.333 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.015 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.887 | CL | 2.857 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.805 |
| Mutagenicity | 0.051 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.04 | Skin Sensitization | 0.5 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.974 | Respiratory Toxicity | 0.703 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.93 | IGC50 | 2.493 |
| LC50FM | 3.882 | LC50DM | 3.037 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.353 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.008 | NR-Aromatase | 0.032 |
| NR-ER | 0.325 | NR-ER-LBD | 0.326 |
| NR-PPAR-gamma | 0.224 | SR-ARE | 0.076 |
| SR-ATAD5 | 0.262 | SR-HSE | 0.021 |
| SR-MMP | 0.025 | SR-p53 | 0.063 |