Compound information
- Natural Products
- ZC2074032
- Molecular Formula
- C15H14ClNO2
- Molecular Weight
- 275.071306368 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(3-methylphenoxy)phenyl]acetamide
- InChI
- InChI=1S/C15H14ClNO2/c1-11-3-2-4-14(9-11)19-13-7-5-12(6-8-13)17-15(18)10-16/h2-9H,10H2,1H3,(H,17,18)
- InChI Key
- LKKVQLUPJCNHKZ-UHFFFAOYSA-N
- SMILES
- Cc1cccc(Oc2ccc(NC(=O)CCl)cc2)c1
- Source
- ZINC000012504812
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 | 3.687 |
| LogS | -4.85 | LogD | 3.531 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.801 | Pgp substrate | 0.006 |
| HIA | 0.959 | F20 % | 0.987 |
| F30 % | 0.93 | Caco-2 | -4.935 |
| MDCK | -4.999 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.917 | PPB | 100.178 |
| VD | 1.315 | Fu | 1.959 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.847 |
| CYP2A6 substrate | 0.689 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.989 | CYP2C19 substrate | 0.942 |
| CYP2C8 substrate | 0.863 | CYP2C9 inhibitor | 0.638 |
| CYP2C9 substrate | 0.99 | CYP2D6 inhibitor | 0.892 |
| CYP2D6 substrate | 0.956 | CYP2E1 substrate | 0.953 |
| CYP3A4 inhibitor | 0.662 | CYP3A4 substrate | 0.841 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.694 | CL | 12.101 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.912 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.844 | Rat Oral Acute Toxicity | 0.057 |
| FDAMDD | 0.555 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.252 | Eye Corrosion | 0.64 |
| Eye Irritation | 0.648 | Respiratory Toxicity | 0.923 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.121 | IGC50 | 4.554 |
| LC50FM | 5.191 | LC50DM | 6.066 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.392 | NR-AR-LBD | 0.36 |
| NR-AhR | 0.904 | NR-Aromatase | 0.761 |
| NR-ER | 0.863 | NR-ER-LBD | 0.68 |
| NR-PPAR-gamma | 0.947 | SR-ARE | 0.982 |
| SR-ATAD5 | 0.891 | SR-HSE | 0.897 |
| SR-MMP | 0.899 | SR-p53 | 0.929 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.