Compound information
- Natural Products
- ZC102666
- Molecular Formula
- C9H11ClN2O3S
- Molecular Weight
- 262.017890892 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(4-methyl-3-sulfamoyl-phenyl)acetamide
- InChI
- InChI=1S/C9H11ClN2O3S/c1-6-2-3-7(12-9(13)5-10)4-8(6)16(11,14)15/h2-4H,5H2,1H3,(H,12,13)(H2,11,14,15)
- InChI Key
- LSXMPIIBISISJS-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CCl)cc1S(N)(=O)=O
- Source
- ZINC000004205219
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 89.26 Å2 | LogP | 0.763 |
| LogS | -2.473 | LogD | 1.002 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.031 |
| HIA | 0.965 | F20 % | 0.99 |
| F30 % | 0.964 | Caco-2 | -5.769 |
| MDCK | -5.767 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.858 | PPB | 95.253 |
| VD | 0.675 | Fu | 0.52 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.183 | CYP1A2 substrate | 0.59 |
| CYP2A6 substrate | 0.553 | CYP2B6 substrate | 0.574 |
| CYP2C19 inhibitor | 0.04 | CYP2C19 substrate | 0.793 |
| CYP2C8 substrate | 0.721 | CYP2C9 inhibitor | 0.009 |
| CYP2C9 substrate | 0.057 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.734 | CYP2E1 substrate | 0.267 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.811 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.456 | CL | 0.648 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.79 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.093 |
| FDAMDD | 0.296 | Skin Sensitization | 0.097 |
| Carcinogenicity | 0.906 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.19 | Respiratory Toxicity | 0.624 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.45 | IGC50 | 2.81 |
| LC50FM | 3.312 | LC50DM | 4.333 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.193 | NR-AR-LBD | 0.513 |
| NR-AhR | 0.051 | NR-Aromatase | 0.035 |
| NR-ER | 0.271 | NR-ER-LBD | 0.354 |
| NR-PPAR-gamma | 0.742 | SR-ARE | 0.917 |
| SR-ATAD5 | 0.37 | SR-HSE | 0.062 |
| SR-MMP | 0.101 | SR-p53 | 0.392 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.