Compound information
- Natural Products
- ZC2075131
- Molecular Formula
- C15H14ClNO2
- Molecular Weight
- 275.071306368 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(4-methylphenoxy)phenyl]acetamide
- InChI
- InChI=1S/C15H14ClNO2/c1-11-2-6-13(7-3-11)19-14-8-4-12(5-9-14)17-15(18)10-16/h2-9H,10H2,1H3,(H,17,18)
- InChI Key
- ZMANUCNEJSWZJO-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Oc2ccc(NC(=O)CCl)cc2)cc1
- Source
- ZINC000003159244
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 3.695 |
| LogS | -4.878 | LogD | 3.506 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.736 | Pgp substrate | 0.006 |
| HIA | 0.959 | F20 % | 0.988 |
| F30 % | 0.946 | Caco-2 | -4.921 |
| MDCK | -4.81 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.865 | PPB | 98.3 |
| VD | 1.36 | Fu | 1.907 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.684 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.733 | CYP2B6 substrate | 0.541 |
| CYP2C19 inhibitor | 0.92 | CYP2C19 substrate | 0.916 |
| CYP2C8 substrate | 0.901 | CYP2C9 inhibitor | 0.827 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.279 |
| CYP2D6 substrate | 0.904 | CYP2E1 substrate | 0.652 |
| CYP3A4 inhibitor | 0.284 | CYP3A4 substrate | 0.889 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.566 | CL | 11.557 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.881 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.912 | Rat Oral Acute Toxicity | 0.08 |
| FDAMDD | 0.437 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.792 | Eye Corrosion | 0.578 |
| Eye Irritation | 0.48 | Respiratory Toxicity | 0.892 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.02 | IGC50 | 4.617 |
| LC50FM | 5.315 | LC50DM | 6.073 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.367 | NR-AR-LBD | 0.385 |
| NR-AhR | 0.892 | NR-Aromatase | 0.833 |
| NR-ER | 0.874 | NR-ER-LBD | 0.719 |
| NR-PPAR-gamma | 0.949 | SR-ARE | 0.981 |
| SR-ATAD5 | 0.895 | SR-HSE | 0.907 |
| SR-MMP | 0.919 | SR-p53 | 0.934 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.