Compound information
- Natural Products
- ZC298444
- Molecular Formula
- C10H13ClN2O3S
- Molecular Weight
- 276.033540956 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(dimethylsulfamoyl)phenyl]acetamide
- InChI
- InChI=1S/C10H13ClN2O3S/c1-13(2)17(15,16)9-5-3-8(4-6-9)12-10(14)7-11/h3-6H,7H2,1-2H3,(H,12,14)
- InChI Key
- FKMWGZIUAHMKRY-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)c1ccc(NC(=O)CCl)cc1
- Source
- ZINC000001722952
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.48 Å2 | LogP | 0.955 |
| LogS | -2.714 | LogD | 1.509 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.216 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.943 | Caco-2 | -5.116 |
| MDCK | -5.46 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.125 | PPB | 94.537 |
| VD | 1.056 | Fu | 0.688 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.012 | CYP1A2 substrate | 0.671 |
| CYP2A6 substrate | 0.803 | CYP2B6 substrate | 0.639 |
| CYP2C19 inhibitor | 0.097 | CYP2C19 substrate | 0.921 |
| CYP2C8 substrate | 0.883 | CYP2C9 inhibitor | 0.155 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.937 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.282 | CL | 11.144 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.559 | Hepatotoxicity | 0.856 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.321 |
| FDAMDD | 0.065 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.514 | Eye Corrosion | 0.349 |
| Eye Irritation | 0.414 | Respiratory Toxicity | 0.973 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.638 | IGC50 | 3.173 |
| LC50FM | 3.782 | LC50DM | 3.56 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.105 | NR-AR-LBD | 0.383 |
| NR-AhR | 0.616 | NR-Aromatase | 0.33 |
| NR-ER | 0.323 | NR-ER-LBD | 0.53 |
| NR-PPAR-gamma | 0.898 | SR-ARE | 0.976 |
| SR-ATAD5 | 0.568 | SR-HSE | 0.893 |
| SR-MMP | 0.107 | SR-p53 | 0.856 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.