Compound information
- Natural Products
- ZC1681472
- Molecular Formula
- C16H13NO2
- Molecular Weight
- 251.094628656 g/mol
- Structure
-
- IUPAC Name
- N-(2-benzoylphenyl)prop-2-enamide
- InChI
- InChI=1S/C16H13NO2/c1-2-15(18)17-14-11-7-6-10-13(14)16(19)12-8-4-3-5-9-12/h2-11H,1H2,(H,17,18)
- InChI Key
- UEGIWSXVFSRYKY-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1C(=O)c1ccccc1
- Source
- ZINC000034236889
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 3.153 |
| LogS | -4.748 | LogD | 3.141 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.336 |
| HIA | 0.961 | F20 % | 0.994 |
| F30 % | 0.236 | Caco-2 | -4.23 |
| MDCK | -4.516 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.838 | PPB | 92.33 |
| VD | 0.529 | Fu | 2.07 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.628 |
| CYP2A6 substrate | 0.722 | CYP2B6 substrate | 0.659 |
| CYP2C19 inhibitor | 0.778 | CYP2C19 substrate | 0.737 |
| CYP2C8 substrate | 0.637 | CYP2C9 inhibitor | 0.35 |
| CYP2C9 substrate | 0.039 | CYP2D6 inhibitor | 0.094 |
| CYP2D6 substrate | 0.339 | CYP2E1 substrate | 0.559 |
| CYP3A4 inhibitor | 0.047 | CYP3A4 substrate | 0.954 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.689 | CL | 0.999 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.784 |
| Mutagenicity | 0.089 | Rat Oral Acute Toxicity | 0.022 |
| FDAMDD | 0.099 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.519 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.947 | Respiratory Toxicity | 0.064 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.912 | IGC50 | 4.03 |
| LC50FM | 5.608 | LC50DM | 4.473 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.387 | NR-AR-LBD | 0.248 |
| NR-AhR | 0.906 | NR-Aromatase | 0.105 |
| NR-ER | 0.766 | NR-ER-LBD | 0.593 |
| NR-PPAR-gamma | 0.867 | SR-ARE | 0.913 |
| SR-ATAD5 | 0.754 | SR-HSE | 0.21 |
| SR-MMP | 0.868 | SR-p53 | 0.784 |
Similar covalent drugs
No similar covalent drugs found for this compound.