Compound information
- Natural Products
- ZC2336133
- Molecular Formula
- C14H11Cl2NO2
- Molecular Weight
- 295.016683952 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(4-chlorophenoxy)phenyl]acetamide
- InChI
- InChI=1S/C14H11Cl2NO2/c15-9-14(18)17-11-3-7-13(8-4-11)19-12-5-1-10(16)2-6-12/h1-8H,9H2,(H,17,18)
- InChI Key
- LQBGPTCOVFQOIC-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(Oc2ccc(Cl)cc2)cc1
- Source
- ZINC000000163093
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 3.938 |
| LogS | -5.129 | LogD | 3.444 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.404 | Pgp substrate | 0.004 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.935 | Caco-2 | -4.967 |
| MDCK | -4.993 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.868 | PPB | 98.56 |
| VD | 1.207 | Fu | 2.054 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.926 | CYP1A2 substrate | 0.799 |
| CYP2A6 substrate | 0.765 | CYP2B6 substrate | 0.554 |
| CYP2C19 inhibitor | 0.94 | CYP2C19 substrate | 0.925 |
| CYP2C8 substrate | 0.908 | CYP2C9 inhibitor | 0.839 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.604 |
| CYP2D6 substrate | 0.905 | CYP2E1 substrate | 0.643 |
| CYP3A4 inhibitor | 0.147 | CYP3A4 substrate | 0.932 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.499 | CL | 10.732 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.969 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.826 | Rat Oral Acute Toxicity | 0.041 |
| FDAMDD | 0.613 | Skin Sensitization | 0.686 |
| Carcinogenicity | 0.78 | Eye Corrosion | 0.276 |
| Eye Irritation | 0.11 | Respiratory Toxicity | 0.926 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.474 | IGC50 | 4.829 |
| LC50FM | 5.354 | LC50DM | 6.26 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.333 | NR-AR-LBD | 0.407 |
| NR-AhR | 0.902 | NR-Aromatase | 0.851 |
| NR-ER | 0.862 | NR-ER-LBD | 0.737 |
| NR-PPAR-gamma | 0.958 | SR-ARE | 0.983 |
| SR-ATAD5 | 0.899 | SR-HSE | 0.925 |
| SR-MMP | 0.954 | SR-p53 | 0.95 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.