Compound information
- Natural Products
- ZC66843
- Molecular Formula
- C7H7NO3S
- Molecular Weight
- 185.014664084 g/mol
- Structure
-
- IUPAC Name
- 3-formylbenzenesulfonamide
- InChI
- InChI=1S/C7H7NO3S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-5H,(H2,8,10,11)
- InChI Key
- FMWFGTCTSJNEDX-UHFFFAOYSA-N
- SMILES
- NS(=O)(=O)c1cccc(C=O)c1
- Source
- ZINC000039053983
Warheads
- 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 | 77.23 Å2 | LogP | 0.067 |
| LogS | -2.022 | LogD | 0.245 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.034 | Pgp substrate | 0.012 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.972 | Caco-2 | -5.341 |
| MDCK | -5.486 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.026 | PPB | 69.965 |
| VD | 0.517 | Fu | 0.285 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.554 |
| CYP2A6 substrate | 0.502 | CYP2B6 substrate | 0.68 |
| CYP2C19 inhibitor | 0.018 | CYP2C19 substrate | 0.801 |
| CYP2C8 substrate | 0.628 | CYP2C9 inhibitor | 0.009 |
| CYP2C9 substrate | 0.046 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.868 | CYP2E1 substrate | 0.645 |
| CYP3A4 inhibitor | 0.001 | CYP3A4 substrate | 0.089 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.657 | CL | 0.331 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.024 | Hepatotoxicity | 0.717 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.036 |
| FDAMDD | 0.57 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.383 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.477 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.758 | IGC50 | 2.878 |
| LC50FM | 3.25 | LC50DM | 3.975 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.146 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.006 | NR-Aromatase | 0.035 |
| NR-ER | 0.192 | NR-ER-LBD | 0.276 |
| NR-PPAR-gamma | 0.232 | SR-ARE | 0.122 |
| SR-ATAD5 | 0.261 | SR-HSE | 0.042 |
| SR-MMP | 0.025 | SR-p53 | 0.023 |
Similar covalent drugs
No similar covalent drugs found for this compound.