Compound information
- Natural Products
- ZC1739074
- Molecular Formula
- C14H11Cl2NO3S
- Molecular Weight
- 342.983669572 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(2-chlorophenyl)sulfonylphenyl]acetamide
- InChI
- InChI=1S/C14H11Cl2NO3S/c15-9-14(18)17-10-5-7-11(8-6-10)21(19,20)13-4-2-1-3-12(13)16/h1-8H,9H2,(H,17,18)
- InChI Key
- JLEGKAMJLMXKNK-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(S(=O)(=O)c2ccccc2Cl)cc1
- Source
- ZINC000003116770
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 63.24 Å2 | LogP | 2.865 |
| LogS | -4.454 | LogD | 2.929 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.015 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.975 | Caco-2 | -4.727 |
| MDCK | -4.621 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.748 | PPB | 95.759 |
| VD | 0.672 | Fu | 2.125 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.643 |
| CYP2A6 substrate | 0.541 | CYP2B6 substrate | 0.528 |
| CYP2C19 inhibitor | 0.969 | CYP2C19 substrate | 0.941 |
| CYP2C8 substrate | 0.918 | CYP2C9 inhibitor | 0.879 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.027 |
| CYP2D6 substrate | 0.784 | CYP2E1 substrate | 0.833 |
| CYP3A4 inhibitor | 0.12 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.093 | CL | 0.569 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.071 | Rat Oral Acute Toxicity | 0.079 |
| FDAMDD | 0.06 | Skin Sensitization | 0.884 |
| Carcinogenicity | 0.505 | Eye Corrosion | 0.057 |
| Eye Irritation | 0.337 | Respiratory Toxicity | 0.386 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.966 | IGC50 | 4.327 |
| LC50FM | 4.022 | LC50DM | 4.684 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.108 | NR-AR-LBD | 0.469 |
| NR-AhR | 0.566 | NR-Aromatase | 0.783 |
| NR-ER | 0.41 | NR-ER-LBD | 0.461 |
| NR-PPAR-gamma | 0.868 | SR-ARE | 0.96 |
| SR-ATAD5 | 0.367 | SR-HSE | 0.06 |
| SR-MMP | 0.946 | SR-p53 | 0.772 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.