Compound information
- Natural Products
- ZC2156332
- Molecular Formula
- C16H14Cl2N2O3
- Molecular Weight
- 352.038147668 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-[4-[(2-chloroacetyl)amino]phenoxy]phenyl]acetamide
- InChI
- InChI=1S/C16H14Cl2N2O3/c17-9-15(21)19-11-1-5-13(6-2-11)23-14-7-3-12(4-8-14)20-16(22)10-18/h1-8H,9-10H2,(H,19,21)(H,20,22)
- InChI Key
- SEWAENFHTIIIGK-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(Oc2ccc(NC(=O)CCl)cc2)cc1
- Source
- ZINC000002284644
Warheads
- Halohydrocarbon
-
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 3.155 |
| LogS | -5.212 | LogD | 2.892 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.198 | Pgp substrate | 0.008 |
| HIA | 0.942 | F20 % | 0.912 |
| F30 % | 0.71 | Caco-2 | -5.512 |
| MDCK | -5.877 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.603 | PPB | 96.47 |
| VD | 1.054 | Fu | 1.856 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.04 | CYP1A2 substrate | 0.66 |
| CYP2A6 substrate | 0.658 | CYP2B6 substrate | 0.409 |
| CYP2C19 inhibitor | 0.924 | CYP2C19 substrate | 0.856 |
| CYP2C8 substrate | 0.895 | CYP2C9 inhibitor | 0.567 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.345 |
| CYP2D6 substrate | 0.823 | CYP2E1 substrate | 0.341 |
| CYP3A4 inhibitor | 0.404 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.666 | CL | 10.89 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.641 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.785 | Rat Oral Acute Toxicity | 0.346 |
| FDAMDD | 0.549 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.92 | Eye Corrosion | 0.084 |
| Eye Irritation | 0.208 | Respiratory Toxicity | 0.973 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.743 | IGC50 | 4.679 |
| LC50FM | 5.246 | LC50DM | 5.416 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.265 | NR-AR-LBD | 0.704 |
| NR-AhR | 0.886 | NR-Aromatase | 0.619 |
| NR-ER | 0.861 | NR-ER-LBD | 0.872 |
| NR-PPAR-gamma | 0.992 | SR-ARE | 0.997 |
| SR-ATAD5 | 0.976 | SR-HSE | 0.98 |
| SR-MMP | 0.971 | SR-p53 | 0.992 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.