Compound information
- Natural Products
- ZC2086962
- Molecular Formula
- C16H15NO3
- Molecular Weight
- 269.10519334 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-methoxyphenoxy)phenyl]prop-2-enamide
- InChI
- InChI=1S/C16H15NO3/c1-3-16(18)17-12-7-9-13(10-8-12)20-15-6-4-5-14(11-15)19-2/h3-11H,1H2,2H3,(H,17,18)
- InChI Key
- ZSSNFVUCVKVMEC-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
- Source
- ZINC000000024157
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 3.652 |
| LogS | -4.667 | LogD | 3.672 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.12 |
| HIA | 0.957 | F20 % | 0.988 |
| F30 % | 0.262 | Caco-2 | -4.7 |
| MDCK | -4.714 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.597 | PPB | 94.105 |
| VD | 0.91 | Fu | 1.857 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.783 |
| CYP2A6 substrate | 0.473 | CYP2B6 substrate | 0.642 |
| CYP2C19 inhibitor | 0.97 | CYP2C19 substrate | 0.873 |
| CYP2C8 substrate | 0.737 | CYP2C9 inhibitor | 0.663 |
| CYP2C9 substrate | 0.62 | CYP2D6 inhibitor | 0.878 |
| CYP2D6 substrate | 0.924 | CYP2E1 substrate | 0.925 |
| CYP3A4 inhibitor | 0.63 | CYP3A4 substrate | 0.61 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.697 | CL | 11.795 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.087 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.951 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.527 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.525 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.765 | Respiratory Toxicity | 0.363 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.007 | IGC50 | 4.628 |
| LC50FM | 6.116 | LC50DM | 5.723 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.258 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.788 | NR-Aromatase | 0.334 |
| NR-ER | 0.834 | NR-ER-LBD | 0.525 |
| NR-PPAR-gamma | 0.784 | SR-ARE | 0.911 |
| SR-ATAD5 | 0.758 | SR-HSE | 0.225 |
| SR-MMP | 0.742 | SR-p53 | 0.811 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.