Compound information
- Natural Products
- ZC2080956
- Molecular Formula
- C14H11ClN2O4
- Molecular Weight
- 306.040734512 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(4-nitrophenoxy)phenyl]acetamide
- InChI
- InChI=1S/C14H11ClN2O4/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
- SYXICIVFTSVUPC-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
- Source
- ZINC000004015664
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 | 81.47 Å2 | LogP | 3.216 |
| LogS | -5.13 | LogD | 3.13 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.097 | Pgp substrate | 0.003 |
| HIA | 0.965 | F20 % | 0.985 |
| F30 % | 0.829 | Caco-2 | -4.99 |
| MDCK | -5.109 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.503 | PPB | 94.806 |
| VD | 0.776 | Fu | 1.565 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.243 | CYP1A2 substrate | 0.803 |
| CYP2A6 substrate | 0.865 | CYP2B6 substrate | 0.516 |
| CYP2C19 inhibitor | 0.873 | CYP2C19 substrate | 0.913 |
| CYP2C8 substrate | 0.869 | CYP2C9 inhibitor | 0.591 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.719 |
| CYP2D6 substrate | 0.819 | CYP2E1 substrate | 0.731 |
| CYP3A4 inhibitor | 0.209 | CYP3A4 substrate | 0.955 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.47 | CL | 7.416 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.684 | Hepatotoxicity | 0.938 |
| Mutagenicity | 0.868 | Rat Oral Acute Toxicity | 0.171 |
| FDAMDD | 0.559 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.831 | Eye Corrosion | 0.034 |
| Eye Irritation | 0.899 | Respiratory Toxicity | 0.982 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.626 | IGC50 | 4.407 |
| LC50FM | 5.426 | LC50DM | 5.307 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.529 | NR-AR-LBD | 0.529 |
| NR-AhR | 0.894 | NR-Aromatase | 0.841 |
| NR-ER | 0.873 | NR-ER-LBD | 0.796 |
| NR-PPAR-gamma | 0.956 | SR-ARE | 0.985 |
| SR-ATAD5 | 0.903 | SR-HSE | 0.911 |
| SR-MMP | 0.957 | SR-p53 | 0.955 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.