Compound information
- Natural Products
- ZC1344855
- Molecular Formula
- C15H15ClN2O3S
- Molecular Weight
- 338.04919102 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
- InChI
- InChI=1S/C15H15ClN2O3S/c1-18(13-7-3-2-4-8-13)22(20,21)14-9-5-6-12(10-14)17-15(19)11-16/h2-10H,11H2,1H3,(H,17,19)
- InChI Key
- SZWHNNIMDJTBKV-UHFFFAOYSA-N
- SMILES
- CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCl)c1
- Source
- ZINC000003885253
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.48 Å2 | LogP | 2.616 |
| LogS | -3.847 | LogD | 2.586 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.001 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.962 | Caco-2 | -4.789 |
| MDCK | -4.786 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.054 | PPB | 96.445 |
| VD | 0.429 | Fu | 1.71 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.607 | CYP1A2 substrate | 0.757 |
| CYP2A6 substrate | 0.644 | CYP2B6 substrate | 0.693 |
| CYP2C19 inhibitor | 0.995 | CYP2C19 substrate | 0.955 |
| CYP2C8 substrate | 0.851 | CYP2C9 inhibitor | 0.984 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.984 |
| CYP2D6 substrate | 0.853 | CYP2E1 substrate | 0.937 |
| CYP3A4 inhibitor | 0.804 | CYP3A4 substrate | 0.941 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.517 | CL | 1.051 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.971 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.086 |
| FDAMDD | 0.065 | Skin Sensitization | 0.974 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.514 | Respiratory Toxicity | 0.659 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.281 | IGC50 | 3.622 |
| LC50FM | 4.035 | LC50DM | 3.997 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.177 | NR-AR-LBD | 0.397 |
| NR-AhR | 0.454 | NR-Aromatase | 0.278 |
| NR-ER | 0.491 | NR-ER-LBD | 0.437 |
| NR-PPAR-gamma | 0.892 | SR-ARE | 0.963 |
| SR-ATAD5 | 0.472 | SR-HSE | 0.089 |
| SR-MMP | 0.919 | SR-p53 | 0.671 |
Similar covalent drugs
No similar covalent drugs found for this compound.