Compound information
- Natural Products
- ZC857244
- Molecular Formula
- C13H19ClN2O3S
- Molecular Weight
- 318.080491148 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-(diethylsulfamoyl)-4-methyl-phenyl]acetamide
- InChI
- InChI=1S/C13H19ClN2O3S/c1-4-16(5-2)20(18,19)12-8-11(7-6-10(12)3)15-13(17)9-14/h6-8H,4-5,9H2,1-3H3,(H,15,17)
- InChI Key
- WKGXLOYZXZMPED-UHFFFAOYSA-N
- SMILES
- CCN(CC)S(=O)(=O)c1cc(NC(=O)CCl)ccc1C
- Source
- ZINC000003885237
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.48 Å2 | LogP | 2.444 |
| LogS | -3.494 | LogD | 2.455 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.015 |
| HIA | 0.969 | F20 % | 0.99 |
| F30 % | 0.979 | Caco-2 | -5.062 |
| MDCK | -4.678 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.363 | PPB | 92.05 |
| VD | 0.801 | Fu | 0.632 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.954 | CYP1A2 substrate | 0.686 |
| CYP2A6 substrate | 0.789 | CYP2B6 substrate | 0.724 |
| CYP2C19 inhibitor | 0.785 | CYP2C19 substrate | 0.852 |
| CYP2C8 substrate | 0.798 | CYP2C9 inhibitor | 0.509 |
| CYP2C9 substrate | 0.965 | CYP2D6 inhibitor | 0.673 |
| CYP2D6 substrate | 0.651 | CYP2E1 substrate | 0.501 |
| CYP3A4 inhibitor | 0.345 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.393 | CL | 12.802 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.459 | Hepatotoxicity | 0.938 |
| Mutagenicity | 0.04 | Rat Oral Acute Toxicity | 0.036 |
| FDAMDD | 0.171 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.333 | Eye Corrosion | 0.079 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.914 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.9 | IGC50 | 3.726 |
| LC50FM | 3.802 | LC50DM | 5.063 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.108 | NR-AR-LBD | 0.435 |
| NR-AhR | 0.332 | NR-Aromatase | 0.912 |
| NR-ER | 0.354 | NR-ER-LBD | 0.521 |
| NR-PPAR-gamma | 0.876 | SR-ARE | 0.976 |
| SR-ATAD5 | 0.522 | SR-HSE | 0.606 |
| SR-MMP | 0.276 | SR-p53 | 0.752 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.