Compound information
- Natural Products
- ZC89248
- Molecular Formula
- C7H6O5S
- Molecular Weight
- 201.993594292 g/mol
- Structure
-
- IUPAC Name
- 5-formyl-2-hydroxy-benzenesulfonic acid
- InChI
- InChI=1S/C7H6O5S/c8-4-5-1-2-6(9)7(3-5)13(10,11)12/h1-4,9H,(H,10,11,12)
- InChI Key
- UHYRCTRGSKIWNH-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(O)c(S(=O)(=O)O)c1
- Source
- ZINC000002510090
Warheads
- Sulfonic Acid
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 91.67 Å2 | LogP | -0.953 |
| LogS | -1.508 | LogD | -0.692 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.003 |
| HIA | 0.397 | F20 % | 0.854 |
| F30 % | 0.614 | Caco-2 | -6.165 |
| MDCK | -5.679 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.026 | PPB | 75.988 |
| VD | 0.354 | Fu | 0.225 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.398 |
| CYP2A6 substrate | 0.424 | CYP2B6 substrate | 0.484 |
| CYP2C19 inhibitor | 0.002 | CYP2C19 substrate | 0.523 |
| CYP2C8 substrate | 0.555 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 0.089 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.139 | CYP2E1 substrate | 0.535 |
| CYP3A4 inhibitor | 0.001 | CYP3A4 substrate | 0.016 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.797 | CL | 2.113 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.405 | Hepatotoxicity | 0.191 |
| Mutagenicity | 0.043 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.474 | Skin Sensitization | 0.01 |
| Carcinogenicity | 0.055 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.876 | Respiratory Toxicity | 0.931 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.891 | IGC50 | 3.295 |
| LC50FM | 3.944 | LC50DM | 3.985 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.133 | NR-AR-LBD | 0.31 |
| NR-AhR | 0.006 | NR-Aromatase | 0.034 |
| NR-ER | 0.294 | NR-ER-LBD | 0.37 |
| NR-PPAR-gamma | 0.426 | SR-ARE | 0.192 |
| SR-ATAD5 | 0.303 | SR-HSE | 0.025 |
| SR-MMP | 0.056 | SR-p53 | 0.044 |
Similar covalent drugs
No similar covalent drugs found for this compound.