Compound information
- Natural Products
- ZC2353873
- Molecular Formula
- C16H16ClNO3
- Molecular Weight
- 305.081871052 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
- InChI
- InChI=1S/C16H16ClNO3/c1-2-20-13-7-9-15(10-8-13)21-14-5-3-12(4-6-14)18-16(19)11-17/h3-10H,2,11H2,1H3,(H,18,19)
- InChI Key
- GHBPTAMJWPTNFZ-UHFFFAOYSA-N
- SMILES
- CCOc1ccc(Oc2ccc(NC(=O)CCl)cc2)cc1
- Source
- ZINC000003426863
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 3.649 |
| LogS | -5.173 | LogD | 3.444 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.689 | Pgp substrate | 0.005 |
| HIA | 0.963 | F20 % | 0.987 |
| F30 % | 0.673 | Caco-2 | -4.946 |
| MDCK | -4.71 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.664 | PPB | 85.39 |
| VD | 1.628 | Fu | 1.5 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.512 | CYP1A2 substrate | 0.755 |
| CYP2A6 substrate | 0.692 | CYP2B6 substrate | 0.559 |
| CYP2C19 inhibitor | 0.922 | CYP2C19 substrate | 0.893 |
| CYP2C8 substrate | 0.828 | CYP2C9 inhibitor | 0.834 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.232 |
| CYP2D6 substrate | 0.856 | CYP2E1 substrate | 0.677 |
| CYP3A4 inhibitor | 0.176 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.607 | CL | 11.751 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.527 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.841 | Rat Oral Acute Toxicity | 0.036 |
| FDAMDD | 0.285 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.89 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.31 | Respiratory Toxicity | 0.918 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.438 | IGC50 | 4.977 |
| LC50FM | 5.303 | LC50DM | 6.135 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.515 | NR-AR-LBD | 0.408 |
| NR-AhR | 0.785 | NR-Aromatase | 0.889 |
| NR-ER | 0.894 | NR-ER-LBD | 0.772 |
| NR-PPAR-gamma | 0.952 | SR-ARE | 0.98 |
| SR-ATAD5 | 0.906 | SR-HSE | 0.916 |
| SR-MMP | 0.911 | SR-p53 | 0.942 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.