Compound information
- Natural Products
- ZC1690811
- Molecular Formula
- C17H16N2O3
- Molecular Weight
- 296.116092372 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)-4-(prop-2-enoylamino)benzamide
- InChI
- InChI=1S/C17H16N2O3/c1-3-16(20)18-13-6-4-12(5-7-13)17(21)19-14-8-10-15(22-2)11-9-14/h3-11H,1H2,2H3,(H,18,20)(H,19,21)
- InChI Key
- KFUXKWQLRHBLOF-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1
- Source
- ZINC000077529204
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 3.097 |
| LogS | -4.781 | LogD | 2.867 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.051 | Pgp substrate | 0.133 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.304 | Caco-2 | -4.875 |
| MDCK | -4.937 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.531 | PPB | 79.849 |
| VD | 0.705 | Fu | 1.957 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.51 | CYP1A2 substrate | 0.67 |
| CYP2A6 substrate | 0.547 | CYP2B6 substrate | 0.466 |
| CYP2C19 inhibitor | 0.366 | CYP2C19 substrate | 0.825 |
| CYP2C8 substrate | 0.827 | CYP2C9 inhibitor | 0.355 |
| CYP2C9 substrate | 0.324 | CYP2D6 inhibitor | 0.041 |
| CYP2D6 substrate | 0.862 | CYP2E1 substrate | 0.591 |
| CYP3A4 inhibitor | 0.073 | CYP3A4 substrate | 0.815 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.365 | CL | 7.011 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.875 |
| Mutagenicity | 0.495 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.495 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.76 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.589 | Respiratory Toxicity | 0.025 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.079 | IGC50 | 4.285 |
| LC50FM | 5.448 | LC50DM | 5.362 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.417 | NR-AR-LBD | 0.364 |
| NR-AhR | 0.896 | NR-Aromatase | 0.244 |
| NR-ER | 0.854 | NR-ER-LBD | 0.722 |
| NR-PPAR-gamma | 0.893 | SR-ARE | 0.94 |
| SR-ATAD5 | 0.853 | SR-HSE | 0.634 |
| SR-MMP | 0.954 | SR-p53 | 0.897 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.