Compound information
- Natural Products
- ZC1365423
- Molecular Formula
- C15H15ClN2O4S
- Molecular Weight
- 354.04410564 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
- InChI
- InChI=1S/C15H15ClN2O4S/c1-22-13-6-2-12(3-7-13)18-23(20,21)14-8-4-11(5-9-14)17-15(19)10-16/h2-9,18H,10H2,1H3,(H,17,19)
- InChI Key
- FHUOQQXHOHCOLK-UHFFFAOYSA-N
- SMILES
- COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCl)cc2)cc1
- Source
- ZINC000002754763
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 84.5 Å2 | LogP | 2.528 |
| LogS | -4.322 | LogD | 1.446 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.003 |
| HIA | 0.963 | F20 % | 0.987 |
| F30 % | 0.951 | Caco-2 | -5.497 |
| MDCK | -4.609 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.125 | PPB | 97.245 |
| VD | 0.41 | Fu | 2.16 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.35 | CYP1A2 substrate | 0.658 |
| CYP2A6 substrate | 0.42 | CYP2B6 substrate | 0.423 |
| CYP2C19 inhibitor | 0.867 | CYP2C19 substrate | 0.921 |
| CYP2C8 substrate | 0.924 | CYP2C9 inhibitor | 0.953 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.248 |
| CYP2D6 substrate | 0.86 | CYP2E1 substrate | 0.461 |
| CYP3A4 inhibitor | 0.636 | CYP3A4 substrate | 0.884 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.218 | CL | 0.617 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.185 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.051 | Skin Sensitization | 0.96 |
| Carcinogenicity | 0.368 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.071 | Respiratory Toxicity | 0.063 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.981 | IGC50 | 3.984 |
| LC50FM | 3.661 | LC50DM | 3.913 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.224 | NR-AR-LBD | 0.505 |
| NR-AhR | 0.171 | NR-Aromatase | 0.055 |
| NR-ER | 0.622 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.809 | SR-ARE | 0.945 |
| SR-ATAD5 | 0.464 | SR-HSE | 0.044 |
| SR-MMP | 0.826 | SR-p53 | 0.727 |
Similar covalent drugs
No similar covalent drugs found for this compound.