Compound information
- Natural Products
- ZC102880
- Molecular Formula
- C9H11ClN2O4S
- Molecular Weight
- 278.012805512 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(4-methoxy-3-sulfamoyl-phenyl)acetamide
- InChI
- InChI=1S/C9H11ClN2O4S/c1-16-7-3-2-6(12-9(13)5-10)4-8(7)17(11,14)15/h2-4H,5H2,1H3,(H,12,13)(H2,11,14,15)
- InChI Key
- UTSIXBGWRVEQCK-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CCl)cc1S(N)(=O)=O
- Source
- ZINC000004200483
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 98.49 Å2 | LogP | 0.367 |
| LogS | -2.522 | LogD | 0.256 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.06 | Pgp substrate | 0.007 |
| HIA | 0.958 | F20 % | 0.99 |
| F30 % | 0.946 | Caco-2 | -5.946 |
| MDCK | -5.834 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.669 | PPB | 94.254 |
| VD | 0.522 | Fu | 0.562 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.127 | CYP1A2 substrate | 0.563 |
| CYP2A6 substrate | 0.523 | CYP2B6 substrate | 0.535 |
| CYP2C19 inhibitor | 0.013 | CYP2C19 substrate | 0.784 |
| CYP2C8 substrate | 0.755 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.046 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.677 | CYP2E1 substrate | 0.247 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.672 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.598 | CL | 0.66 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.718 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.102 |
| FDAMDD | 0.309 | Skin Sensitization | 0.011 |
| Carcinogenicity | 0.932 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.062 | Respiratory Toxicity | 0.591 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.441 | IGC50 | 2.812 |
| LC50FM | 3.159 | LC50DM | 3.634 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.262 | NR-AR-LBD | 0.522 |
| NR-AhR | 0.033 | NR-Aromatase | 0.031 |
| NR-ER | 0.296 | NR-ER-LBD | 0.36 |
| NR-PPAR-gamma | 0.73 | SR-ARE | 0.909 |
| SR-ATAD5 | 0.416 | SR-HSE | 0.06 |
| SR-MMP | 0.115 | SR-p53 | 0.543 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.