Compound information
- Natural Products
- ZC2080204
- Molecular Formula
- C14H11ClN2O3S
- Molecular Weight
- 322.017890892 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide
- InChI
- InChI=1S/C14H11ClN2O3S/c15-9-14(18)16-10-1-5-12(6-2-10)21-13-7-3-11(4-8-13)17(19)20/h1-8H,9H2,(H,16,18)
- InChI Key
- HWYNUMYCJOJYRE-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
- Source
- ZINC000001768409
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.24 Å2 | LogP | 3.599 |
| LogS | -5.95 | LogD | 3.412 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.972 | Caco-2 | -4.846 |
| MDCK | -4.623 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.481 | PPB | 98.184 |
| VD | 0.432 | Fu | 2.217 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.884 | CYP1A2 substrate | 0.826 |
| CYP2A6 substrate | 0.838 | CYP2B6 substrate | 0.56 |
| CYP2C19 inhibitor | 0.96 | CYP2C19 substrate | 0.969 |
| CYP2C8 substrate | 0.944 | CYP2C9 inhibitor | 0.775 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.54 |
| CYP2D6 substrate | 0.952 | CYP2E1 substrate | 0.859 |
| CYP3A4 inhibitor | 0.119 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.186 | CL | 8.403 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.277 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.84 | Rat Oral Acute Toxicity | 0.134 |
| FDAMDD | 0.136 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.617 | Eye Corrosion | 0.049 |
| Eye Irritation | 0.958 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.577 | IGC50 | 4.997 |
| LC50FM | 5.312 | LC50DM | 5.455 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.147 | NR-AR-LBD | 0.546 |
| NR-AhR | 0.893 | NR-Aromatase | 0.67 |
| NR-ER | 0.773 | NR-ER-LBD | 0.819 |
| NR-PPAR-gamma | 0.961 | SR-ARE | 0.982 |
| SR-ATAD5 | 0.882 | SR-HSE | 0.948 |
| SR-MMP | 0.965 | SR-p53 | 0.965 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.