Compound information
- Natural Products
- ZC2075792
- Molecular Formula
- C14H12ClNO2
- Molecular Weight
- 261.055656304 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(4-phenoxyphenyl)acetamide
- InChI
- InChI=1S/C14H12ClNO2/c15-10-14(17)16-11-6-8-13(9-7-11)18-12-4-2-1-3-5-12/h1-9H,10H2,(H,16,17)
- InChI Key
- PHUZNDQAFGNCRQ-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(Oc2ccccc2)cc1
- Source
- ZINC000000163091
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | 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 | 3.305 |
| LogS | -4.344 | LogD | 3.155 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.182 | Pgp substrate | 0.003 |
| HIA | 0.965 | F20 % | 0.981 |
| F30 % | 0.774 | Caco-2 | -5.017 |
| MDCK | -4.929 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.949 | PPB | 92.118 |
| VD | 0.833 | Fu | 1.787 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.735 |
| CYP2A6 substrate | 0.706 | CYP2B6 substrate | 0.58 |
| CYP2C19 inhibitor | 0.98 | CYP2C19 substrate | 0.857 |
| CYP2C8 substrate | 0.783 | CYP2C9 inhibitor | 0.876 |
| CYP2C9 substrate | 0.614 | CYP2D6 inhibitor | 0.501 |
| CYP2D6 substrate | 0.601 | CYP2E1 substrate | 0.771 |
| CYP3A4 inhibitor | 0.09 | CYP3A4 substrate | 0.929 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.708 | CL | 11.982 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.91 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.94 | Rat Oral Acute Toxicity | 0.086 |
| FDAMDD | 0.384 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.677 | Eye Corrosion | 0.677 |
| Eye Irritation | 0.832 | Respiratory Toxicity | 0.967 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.133 | IGC50 | 4.264 |
| LC50FM | 4.885 | LC50DM | 5.81 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.447 | NR-AR-LBD | 0.357 |
| NR-AhR | 0.914 | NR-Aromatase | 0.67 |
| NR-ER | 0.888 | NR-ER-LBD | 0.726 |
| NR-PPAR-gamma | 0.945 | SR-ARE | 0.982 |
| SR-ATAD5 | 0.898 | SR-HSE | 0.903 |
| SR-MMP | 0.894 | SR-p53 | 0.937 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.