Compound information
- Natural Products
- ZC732149
- Molecular Formula
- C11H11NO2
- Molecular Weight
- 189.078978592 g/mol
- Structure
-
- IUPAC Name
- N-(2-acetylphenyl)prop-2-enamide
- InChI
- InChI=1S/C11H11NO2/c1-3-11(14)12-10-7-5-4-6-9(10)8(2)13/h3-7H,1H2,2H3,(H,12,14)
- InChI Key
- LKKIPAQMAWIMLX-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1C(C)=O
- Source
- ZINC000034133699
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 1.736 |
| LogS | -2.707 | LogD | 1.623 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.115 | Pgp substrate | 0.077 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.563 | Caco-2 | -4.415 |
| MDCK | -4.519 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 79.786 |
| VD | 0.492 | Fu | 1.003 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.965 | CYP1A2 substrate | 0.562 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.545 |
| CYP2C19 inhibitor | 0.214 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.621 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.264 | CYP2E1 substrate | 0.76 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.585 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.604 | CL | 4.738 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.101 | Hepatotoxicity | 0.864 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.048 |
| FDAMDD | 0.126 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.225 | Eye Corrosion | 0.663 |
| Eye Irritation | 0.956 | Respiratory Toxicity | 0.051 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.502 | IGC50 | 3.159 |
| LC50FM | 4.135 | LC50DM | 3.599 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.131 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.653 | NR-Aromatase | 0.054 |
| NR-ER | 0.332 | NR-ER-LBD | 0.392 |
| NR-PPAR-gamma | 0.764 | SR-ARE | 0.845 |
| SR-ATAD5 | 0.624 | SR-HSE | 0.184 |
| SR-MMP | 0.113 | SR-p53 | 0.788 |
Similar covalent drugs
No similar covalent drugs found for this compound.