Compound information
- Natural Products
- ZC1364483
- Molecular Formula
- C16H17ClN2O3S
- Molecular Weight
- 352.064841084 g/mol
- Structure
-
- IUPAC Name
- N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-chloro-acetamide
- InChI
- InChI=1S/C16H17ClN2O3S/c1-19(12-13-5-3-2-4-6-13)23(21,22)15-9-7-14(8-10-15)18-16(20)11-17/h2-10H,11-12H2,1H3,(H,18,20)
- InChI Key
- WZPSCUSEHAZIHL-UHFFFAOYSA-N
- SMILES
- CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCl)cc1
- Source
- ZINC000008390436
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| 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 | 2.384 |
| LogS | -3.991 | LogD | 2.689 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.007 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.954 | Caco-2 | -5.433 |
| MDCK | -4.445 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.058 | PPB | 97.998 |
| VD | 0.563 | Fu | 1.401 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.184 | CYP1A2 substrate | 0.719 |
| CYP2A6 substrate | 0.773 | CYP2B6 substrate | 0.722 |
| CYP2C19 inhibitor | 0.974 | CYP2C19 substrate | 0.935 |
| CYP2C8 substrate | 0.907 | CYP2C9 inhibitor | 0.921 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.558 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.737 |
| CYP3A4 inhibitor | 0.143 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.265 | CL | 11.679 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.199 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.165 |
| FDAMDD | 0.179 | Skin Sensitization | 0.914 |
| Carcinogenicity | 0.269 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.134 | Respiratory Toxicity | 0.896 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.219 | IGC50 | 3.578 |
| LC50FM | 4.105 | LC50DM | 4.587 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.08 | NR-AR-LBD | 0.451 |
| NR-AhR | 0.609 | NR-Aromatase | 0.77 |
| NR-ER | 0.534 | NR-ER-LBD | 0.588 |
| NR-PPAR-gamma | 0.91 | SR-ARE | 0.978 |
| SR-ATAD5 | 0.653 | SR-HSE | 0.649 |
| SR-MMP | 0.89 | SR-p53 | 0.825 |
Similar covalent drugs
No similar covalent drugs found for this compound.