Compound information
- Natural Products
- ZC1363682
- Molecular Formula
- C14H11ClN2O5S
- Molecular Weight
- 354.007720132 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(4-nitrophenyl)sulfonylphenyl]acetamide
- InChI
- InChI=1S/C14H11ClN2O5S/c15-9-14(18)16-10-1-5-12(6-2-10)23(21,22)13-7-3-11(4-8-13)17(19)20/h1-8H,9H2,(H,16,18)
- InChI Key
- JABAJYSTIGQAFU-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
- Source
- ZINC000001723196
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 106.38 Å2 | LogP | 2.426 |
| LogS | -4.68 | LogD | 2.687 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.019 |
| HIA | 0.97 | F20 % | 0.994 |
| F30 % | 0.974 | Caco-2 | -4.698 |
| MDCK | -4.752 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.641 | PPB | 94.051 |
| VD | 0.552 | Fu | 2.113 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.013 | CYP1A2 substrate | 0.742 |
| CYP2A6 substrate | 0.586 | CYP2B6 substrate | 0.468 |
| CYP2C19 inhibitor | 0.68 | CYP2C19 substrate | 0.969 |
| CYP2C8 substrate | 0.922 | CYP2C9 inhibitor | 0.147 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.148 |
| CYP2D6 substrate | 0.916 | CYP2E1 substrate | 0.913 |
| CYP3A4 inhibitor | 0.133 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.046 | CL | 0.75 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.687 | Hepatotoxicity | 0.956 |
| Mutagenicity | 0.132 | Rat Oral Acute Toxicity | 0.061 |
| FDAMDD | 0.022 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.945 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.401 | Respiratory Toxicity | 0.548 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.955 | IGC50 | 4.032 |
| LC50FM | 4.085 | LC50DM | 3.899 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.128 | NR-AR-LBD | 0.557 |
| NR-AhR | 0.459 | NR-Aromatase | 0.693 |
| NR-ER | 0.379 | NR-ER-LBD | 0.514 |
| NR-PPAR-gamma | 0.865 | SR-ARE | 0.963 |
| SR-ATAD5 | 0.384 | SR-HSE | 0.048 |
| SR-MMP | 0.966 | SR-p53 | 0.752 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.