Compound information
- Natural Products
- ZC1199334
- Molecular Formula
- C16H15NO4
- Molecular Weight
- 285.10010796 g/mol
- Structure
-
- IUPAC Name
- 2-(4-formylphenoxy)-N-(4-methoxyphenyl)acetamide
- InChI
- InChI=1S/C16H15NO4/c1-20-14-8-4-13(5-9-14)17-16(19)11-21-15-6-2-12(10-18)3-7-15/h2-10H,11H2,1H3,(H,17,19)
- InChI Key
- GBCSKLLCZVRJDD-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)COc2ccc(C=O)cc2)cc1
- Source
- ZINC000009232088
Warheads
- Aldehydic carbonyl
-
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 | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.63 Å2 | LogP | 2.511 |
| LogS | -3.988 | LogD | 2.526 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.99 |
| F30 % | 0.663 | Caco-2 | -4.921 |
| MDCK | -4.772 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.84 | PPB | 64.928 |
| VD | 0.929 | Fu | 1.555 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.639 | CYP1A2 substrate | 0.73 |
| CYP2A6 substrate | 0.712 | CYP2B6 substrate | 0.523 |
| CYP2C19 inhibitor | 0.657 | CYP2C19 substrate | 0.848 |
| CYP2C8 substrate | 0.881 | CYP2C9 inhibitor | 0.768 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.582 |
| CYP3A4 inhibitor | 0.195 | CYP3A4 substrate | 0.896 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.637 | CL | 13.144 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.945 |
| Mutagenicity | 0.074 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.279 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.854 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.492 | Respiratory Toxicity | 0.155 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.39 | IGC50 | 3.731 |
| LC50FM | 4.749 | LC50DM | 5.633 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.371 | NR-AR-LBD | 0.238 |
| NR-AhR | 0.349 | NR-Aromatase | 0.054 |
| NR-ER | 0.878 | NR-ER-LBD | 0.562 |
| NR-PPAR-gamma | 0.702 | SR-ARE | 0.582 |
| SR-ATAD5 | 0.797 | SR-HSE | 0.201 |
| SR-MMP | 0.549 | SR-p53 | 0.793 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.