Compound information
- Natural Products
- ZC731635
- Molecular Formula
- C11H13NO2
- Molecular Weight
- 191.094628656 g/mol
- Structure
-
- IUPAC Name
- N-(2-ethoxyphenyl)prop-2-enamide
- InChI
- InChI=1S/C11H13NO2/c1-3-11(13)12-9-7-5-6-8-10(9)14-4-2/h3,5-8H,1,4H2,2H3,(H,12,13)
- InChI Key
- OAZDASKNJKQZDV-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1OCC
- Source
- ZINC000036334188
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 2.147 |
| LogS | -3.11 | LogD | 2.459 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.139 | Pgp substrate | 0.494 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.723 | Caco-2 | -4.415 |
| MDCK | -4.508 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.987 | PPB | 59.287 |
| VD | 0.795 | Fu | 0.863 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.981 | CYP1A2 substrate | 0.631 |
| CYP2A6 substrate | 0.831 | CYP2B6 substrate | 0.59 |
| CYP2C19 inhibitor | 0.226 | CYP2C19 substrate | 0.759 |
| CYP2C8 substrate | 0.593 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.139 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.504 | CYP2E1 substrate | 0.933 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.556 | CL | 9.621 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.403 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.071 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.138 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.943 | Respiratory Toxicity | 0.046 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.797 | IGC50 | 3.222 |
| LC50FM | 4.039 | LC50DM | 3.878 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.133 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.825 | NR-Aromatase | 0.075 |
| NR-ER | 0.407 | NR-ER-LBD | 0.413 |
| NR-PPAR-gamma | 0.708 | SR-ARE | 0.851 |
| SR-ATAD5 | 0.588 | SR-HSE | 0.249 |
| SR-MMP | 0.095 | SR-p53 | 0.721 |
Similar covalent drugs
No similar covalent drugs found for this compound.