Compound information
- Natural Products
- ZC319998
- Molecular Formula
- C10H13ClN2O3S
- Molecular Weight
- 276.033540956 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-(dimethylsulfamoyl)phenyl]acetamide
- InChI
- InChI=1S/C10H13ClN2O3S/c1-13(2)17(15,16)9-5-3-4-8(6-9)12-10(14)7-11/h3-6H,7H2,1-2H3,(H,12,14)
- InChI Key
- XZQSUXMCKHXSRR-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)c1cccc(NC(=O)CCl)c1
- Source
- ZINC000003885229
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 | 1.063 |
| LogS | -2.656 | LogD | 1.556 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.074 | Pgp substrate | 0.075 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.934 | Caco-2 | -5.293 |
| MDCK | -5.392 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.486 | PPB | 95.208 |
| VD | 0.955 | Fu | 0.556 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.393 | CYP1A2 substrate | 0.774 |
| CYP2A6 substrate | 0.837 | CYP2B6 substrate | 0.769 |
| CYP2C19 inhibitor | 0.689 | CYP2C19 substrate | 0.932 |
| CYP2C8 substrate | 0.836 | CYP2C9 inhibitor | 0.134 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.19 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.97 |
| CYP3A4 inhibitor | 0.327 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.401 | CL | 10.763 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.192 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.462 |
| FDAMDD | 0.107 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.367 | Eye Corrosion | 0.356 |
| Eye Irritation | 0.562 | Respiratory Toxicity | 0.98 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.537 | IGC50 | 2.986 |
| LC50FM | 3.742 | LC50DM | 3.835 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.116 | NR-AR-LBD | 0.356 |
| NR-AhR | 0.393 | NR-Aromatase | 0.262 |
| NR-ER | 0.308 | NR-ER-LBD | 0.489 |
| NR-PPAR-gamma | 0.885 | SR-ARE | 0.977 |
| SR-ATAD5 | 0.544 | SR-HSE | 0.889 |
| SR-MMP | 0.12 | SR-p53 | 0.831 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.