Compound information
- Natural Products
- ZC397472
- Molecular Formula
- C13H17NO2
- Molecular Weight
- 219.125928784 g/mol
- Structure
-
- IUPAC Name
- N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide
- InChI
- InChI=1S/C13H17NO2/c1-4-13(15)14-7-8-16-12-6-5-10(2)9-11(12)3/h4-6,9H,1,7-8H2,2-3H3,(H,14,15)
- InChI Key
- AMYWXPWXIQYXOQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCCOc1ccc(C)cc1C
- Source
- ZINC001335283139
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 2.808 |
| LogS | -3.217 | LogD | 2.831 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.07 | Pgp substrate | 0.991 |
| HIA | 0.964 | F20 % | 0.667 |
| F30 % | 0.152 | Caco-2 | -4.82 |
| MDCK | -4.508 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.969 | PPB | 95.317 |
| VD | 0.916 | Fu | 1.295 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.96 | CYP1A2 substrate | 0.735 |
| CYP2A6 substrate | 0.692 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.678 | CYP2C19 substrate | 0.753 |
| CYP2C8 substrate | 0.734 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.973 | CYP2D6 inhibitor | 0.075 |
| CYP2D6 substrate | 0.967 | CYP2E1 substrate | 0.737 |
| CYP3A4 inhibitor | 0.037 | CYP3A4 substrate | 0.835 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.542 | CL | 10.436 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.858 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.277 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.159 | Eye Corrosion | 0.082 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.007 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.363 | IGC50 | 3.162 |
| LC50FM | 3.961 | LC50DM | 3.851 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.084 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.017 | NR-Aromatase | 0.043 |
| NR-ER | 0.215 | NR-ER-LBD | 0.27 |
| NR-PPAR-gamma | 0.345 | SR-ARE | 0.434 |
| SR-ATAD5 | 0.4 | SR-HSE | 0.125 |
| SR-MMP | 0.037 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.