Compound information
- Natural Products
- ZC82674
- Molecular Formula
- C12H14N2O3
- Molecular Weight
- 234.100442308 g/mol
- Structure
-
- IUPAC Name
- N-[2-(4-methoxyanilino)-2-oxo-ethyl]prop-2-enamide
- InChI
- InChI=1S/C12H14N2O3/c1-3-11(15)13-8-12(16)14-9-4-6-10(17-2)7-5-9/h3-7H,1,8H2,2H3,(H,13,15)(H,14,16)
- InChI Key
- OUYLEEFIMDMUOP-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCC(=O)Nc1ccc(OC)cc1
- Source
- ZINC001776003427
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| 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 | 0.985 |
| LogS | -2.31 | LogD | 1.256 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.801 |
| HIA | 0.961 | F20 % | 0.985 |
| F30 % | 0.146 | Caco-2 | -4.923 |
| MDCK | -4.524 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 77.836 |
| VD | 0.654 | Fu | 0.864 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.547 | CYP1A2 substrate | 0.672 |
| CYP2A6 substrate | 0.629 | CYP2B6 substrate | 0.455 |
| CYP2C19 inhibitor | 0.569 | CYP2C19 substrate | 0.719 |
| CYP2C8 substrate | 0.797 | CYP2C9 inhibitor | 0.026 |
| CYP2C9 substrate | 0.976 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.845 | CYP2E1 substrate | 0.679 |
| CYP3A4 inhibitor | 0.051 | CYP3A4 substrate | 0.613 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.705 | CL | 7.966 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.858 |
| Mutagenicity | 0.31 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.339 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.142 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.888 | Respiratory Toxicity | 0.017 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.086 | IGC50 | 2.484 |
| LC50FM | 3.309 | LC50DM | 4.031 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.206 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.095 | NR-Aromatase | 0.037 |
| NR-ER | 0.525 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.732 | SR-ARE | 0.743 |
| SR-ATAD5 | 0.687 | SR-HSE | 0.186 |
| SR-MMP | 0.041 | SR-p53 | 0.766 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.