Compound information
- Natural Products
- ZC1731555
- Molecular Formula
- C17H17NO3
- Molecular Weight
- 283.120843404 g/mol
- Structure
-
- IUPAC Name
- N-[[4-(2-methoxyphenoxy)phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C17H17NO3/c1-3-17(19)18-12-13-8-10-14(11-9-13)21-16-7-5-4-6-15(16)20-2/h3-11H,1,12H2,2H3,(H,18,19)
- InChI Key
- UAIXNIITVRGFKK-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(Oc2ccccc2OC)cc1
- Source
- ZINC001336706471
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 | 3.168 |
| LogS | -4.056 | LogD | 3.083 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.789 |
| HIA | 0.961 | F20 % | 0.975 |
| F30 % | 0.038 | Caco-2 | -4.526 |
| MDCK | -4.603 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.579 | PPB | 94.319 |
| VD | 0.586 | Fu | 1.312 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.724 |
| CYP2A6 substrate | 0.598 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.702 | CYP2C19 substrate | 0.821 |
| CYP2C8 substrate | 0.821 | CYP2C9 inhibitor | 0.745 |
| CYP2C9 substrate | 0.972 | CYP2D6 inhibitor | 0.149 |
| CYP2D6 substrate | 0.869 | CYP2E1 substrate | 0.525 |
| CYP3A4 inhibitor | 0.455 | CYP3A4 substrate | 0.831 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.637 | CL | 8.371 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.046 | Hepatotoxicity | 0.187 |
| Mutagenicity | 0.209 | Rat Oral Acute Toxicity | 0.056 |
| FDAMDD | 0.468 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.274 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.76 | Respiratory Toxicity | 0.223 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.451 | IGC50 | 4.282 |
| LC50FM | 4.889 | LC50DM | 4.865 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.119 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.069 | NR-Aromatase | 0.111 |
| NR-ER | 0.457 | NR-ER-LBD | 0.376 |
| NR-PPAR-gamma | 0.521 | SR-ARE | 0.661 |
| SR-ATAD5 | 0.617 | SR-HSE | 0.197 |
| SR-MMP | 0.383 | SR-p53 | 0.213 |
Similar covalent drugs
No similar covalent drugs found for this compound.