Compound information
- Natural Products
- ZC2420240
- Molecular Formula
- C17H17NO3
- Molecular Weight
- 283.120843404 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-ethoxyphenoxy)phenyl]prop-2-enamide
- InChI
- InChI=1S/C17H17NO3/c1-3-17(19)18-13-5-7-15(8-6-13)21-16-11-9-14(10-12-16)20-4-2/h3,5-12H,1,4H2,2H3,(H,18,19)
- InChI Key
- SMHMFOMDYCGSOR-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Oc2ccc(OCC)cc2)cc1
- Source
- ZINC001335324784
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 3.916 |
| LogS | -5.252 | LogD | 3.643 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.226 | Pgp substrate | 0.392 |
| HIA | 0.959 | F20 % | 0.989 |
| F30 % | 0.15 | Caco-2 | -4.731 |
| MDCK | -4.742 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.576 | PPB | 78.5 |
| VD | 1.013 | Fu | 1.729 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.771 | CYP1A2 substrate | 0.745 |
| CYP2A6 substrate | 0.652 | CYP2B6 substrate | 0.56 |
| CYP2C19 inhibitor | 0.8 | CYP2C19 substrate | 0.849 |
| CYP2C8 substrate | 0.782 | CYP2C9 inhibitor | 0.445 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.177 |
| CYP2D6 substrate | 0.894 | CYP2E1 substrate | 0.817 |
| CYP3A4 inhibitor | 0.06 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.476 | CL | 9.865 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.162 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.717 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.33 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.918 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.65 | Respiratory Toxicity | 0.295 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.271 | IGC50 | 4.963 |
| LC50FM | 6.107 | LC50DM | 6.073 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.352 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.652 | NR-Aromatase | 0.739 |
| NR-ER | 0.875 | NR-ER-LBD | 0.639 |
| NR-PPAR-gamma | 0.857 | SR-ARE | 0.907 |
| SR-ATAD5 | 0.76 | SR-HSE | 0.422 |
| SR-MMP | 0.89 | SR-p53 | 0.845 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.