Compound information
- Natural Products
- ZC261192
- Molecular Formula
- C13H13NO3
- Molecular Weight
- 231.089543276 g/mol
- Structure
-
- IUPAC Name
- N-[2-(4-methoxyphenyl)-2-oxo-ethyl]but-2-ynamide
- InChI
- InChI=1S/C13H13NO3/c1-3-4-13(16)14-9-12(15)10-5-7-11(17-2)8-6-10/h5-8H,9H2,1-2H3,(H,14,16)
- InChI Key
- ZLZOWQIITSQMOQ-UHFFFAOYSA-N
- SMILES
- CC#CC(=O)NCC(=O)c1ccc(OC)cc1
- Source
- ZINC001179748665
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 1.749 |
| LogS | -2.585 | LogD | 2.071 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.558 | Pgp substrate | 0.01 |
| HIA | 0.962 | F20 % | 0.987 |
| F30 % | 0.201 | Caco-2 | -4.464 |
| MDCK | -4.668 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.948 | PPB | 98.773 |
| VD | 0.802 | Fu | 1.359 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.907 | CYP1A2 substrate | 0.604 |
| CYP2A6 substrate | 0.724 | CYP2B6 substrate | 0.556 |
| CYP2C19 inhibitor | 0.279 | CYP2C19 substrate | 0.733 |
| CYP2C8 substrate | 0.71 | CYP2C9 inhibitor | 0.244 |
| CYP2C9 substrate | 0.902 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.599 | CYP2E1 substrate | 0.463 |
| CYP3A4 inhibitor | 0.166 | CYP3A4 substrate | 0.594 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.882 | CL | 8.365 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.939 |
| Mutagenicity | 0.072 | Rat Oral Acute Toxicity | 0.095 |
| FDAMDD | 0.182 | Skin Sensitization | 0.069 |
| Carcinogenicity | 0.6 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.915 | Respiratory Toxicity | 0.28 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.004 | IGC50 | 3.614 |
| LC50FM | 4.648 | LC50DM | 3.832 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.23 | NR-AR-LBD | 0.266 |
| NR-AhR | 0.073 | NR-Aromatase | 0.045 |
| NR-ER | 0.559 | NR-ER-LBD | 0.458 |
| NR-PPAR-gamma | 0.414 | SR-ARE | 0.859 |
| SR-ATAD5 | 0.73 | SR-HSE | 0.134 |
| SR-MMP | 0.054 | SR-p53 | 0.049 |
Similar covalent drugs
No similar covalent drugs found for this compound.