Compound information
- Natural Products
- ZC255883
- Molecular Formula
- C7H5ClO3S
- Molecular Weight
- 203.9647927 g/mol
- Structure
-
- IUPAC Name
- 3-formylbenzenesulfonyl chloride
- InChI
- InChI=1S/C7H5ClO3S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-5H
- InChI Key
- VXITZYGVHSIVEQ-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(S(=O)(=O)Cl)c1
- Source
- ZINC000100387170
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 | 0 |
| Topological Polar Surface Area | 51.21 Å2 | LogP | 1.198 |
| LogS | -2.418 | LogD | 0.655 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.007 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.976 | Caco-2 | -4.942 |
| MDCK | -4.796 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.082 | PPB | 69.064 |
| VD | 0.555 | Fu | 0.312 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.033 | CYP1A2 substrate | 0.544 |
| CYP2A6 substrate | 0.607 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.095 | CYP2C19 substrate | 0.796 |
| CYP2C8 substrate | 0.646 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.135 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.719 | CYP2E1 substrate | 0.934 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.092 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.547 | CL | 1.388 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.227 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.296 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.275 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.076 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.993 | Respiratory Toxicity | 0.923 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.499 | IGC50 | 3.637 |
| LC50FM | 4.594 | LC50DM | 4.802 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.08 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.007 | NR-Aromatase | 0.037 |
| NR-ER | 0.185 | NR-ER-LBD | 0.256 |
| NR-PPAR-gamma | 0.28 | SR-ARE | 0.216 |
| SR-ATAD5 | 0.232 | SR-HSE | 0.028 |
| SR-MMP | 0.025 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.