Compound information
- Natural Products
- ZC2073531
- Molecular Formula
- C15H14ClNO3
- Molecular Weight
- 291.066220988 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(4-methoxyphenoxy)phenyl]acetamide
- InChI
- InChI=1S/C15H14ClNO3/c1-19-12-6-8-14(9-7-12)20-13-4-2-11(3-5-13)17-15(18)10-16/h2-9H,10H2,1H3,(H,17,18)
- InChI Key
- ZQSIQQIXWHGBKY-UHFFFAOYSA-N
- SMILES
- COc1ccc(Oc2ccc(NC(=O)CCl)cc2)cc1
- Source
- ZINC000003156696
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 3.364 |
| LogS | -4.633 | LogD | 3.241 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.177 | Pgp substrate | 0.004 |
| HIA | 0.966 | F20 % | 0.982 |
| F30 % | 0.657 | Caco-2 | -4.995 |
| MDCK | -4.894 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.851 | PPB | 94.345 |
| VD | 1.206 | Fu | 1.525 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.905 | CYP1A2 substrate | 0.744 |
| CYP2A6 substrate | 0.657 | CYP2B6 substrate | 0.539 |
| CYP2C19 inhibitor | 0.896 | CYP2C19 substrate | 0.878 |
| CYP2C8 substrate | 0.841 | CYP2C9 inhibitor | 0.861 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.288 |
| CYP2D6 substrate | 0.929 | CYP2E1 substrate | 0.629 |
| CYP3A4 inhibitor | 0.481 | CYP3A4 substrate | 0.817 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.664 | CL | 13.085 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.646 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.92 | Rat Oral Acute Toxicity | 0.043 |
| FDAMDD | 0.426 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.903 | Eye Corrosion | 0.097 |
| Eye Irritation | 0.449 | Respiratory Toxicity | 0.946 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.218 | IGC50 | 4.843 |
| LC50FM | 5.434 | LC50DM | 6.016 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.541 | NR-AR-LBD | 0.416 |
| NR-AhR | 0.837 | NR-Aromatase | 0.813 |
| NR-ER | 0.887 | NR-ER-LBD | 0.76 |
| NR-PPAR-gamma | 0.947 | SR-ARE | 0.979 |
| SR-ATAD5 | 0.91 | SR-HSE | 0.886 |
| SR-MMP | 0.83 | SR-p53 | 0.941 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.