Compound information
- Natural Products
- ZC70476
- Molecular Formula
- C7H6O4S
- Molecular Weight
- 185.998679672 g/mol
- Structure
-
- IUPAC Name
- 3-formylbenzenesulfonic acid
- InChI
- InChI=1S/C7H6O4S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-5H,(H,9,10,11)
- InChI Key
- MRXZEDMLQMDMGB-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(S(=O)(=O)O)c1
- Source
- ZINC000001640942
Warheads
- Sulfonic Acid
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.44 Å2 | LogP | -0.742 |
| LogS | -0.855 | LogD | -0.519 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.034 | Pgp substrate | 0.002 |
| HIA | 0.965 | F20 % | 0.989 |
| F30 % | 0.934 | Caco-2 | -5.651 |
| MDCK | -4.899 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.722 | PPB | 53.634 |
| VD | 0.608 | Fu | 0.255 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.514 |
| CYP2A6 substrate | 0.468 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.011 | CYP2C19 substrate | 0.714 |
| CYP2C8 substrate | 0.595 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 0.044 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.668 | CYP2E1 substrate | 0.855 |
| CYP3A4 inhibitor | 0.001 | CYP3A4 substrate | 0.041 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.57 | CL | 1.578 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.036 | Hepatotoxicity | 0.903 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.53 | Skin Sensitization | 0.007 |
| Carcinogenicity | 0.012 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.91 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.784 | IGC50 | 3.047 |
| LC50FM | 3.707 | LC50DM | 3.974 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.138 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.006 | NR-Aromatase | 0.035 |
| NR-ER | 0.236 | NR-ER-LBD | 0.295 |
| NR-PPAR-gamma | 0.255 | SR-ARE | 0.132 |
| SR-ATAD5 | 0.253 | SR-HSE | 0.03 |
| SR-MMP | 0.027 | SR-p53 | 0.023 |
Similar covalent drugs
No similar covalent drugs found for this compound.