Compound information
- Natural Products
- ZC403447
- Molecular Formula
- C11H13NO3
- Molecular Weight
- 207.089543276 g/mol
- Structure
-
- IUPAC Name
- N-(2,4-dimethoxyphenyl)prop-2-enamide
- InChI
- InChI=1S/C11H13NO3/c1-4-11(13)12-9-6-5-8(14-2)7-10(9)15-3/h4-7H,1H2,2-3H3,(H,12,13)
- InChI Key
- HBRTUGSWJCAKRP-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(OC)cc1OC
- Source
- ZINC000000454700
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 1.834 |
| LogS | -3.051 | LogD | 2.141 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.746 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.753 | Caco-2 | -4.443 |
| MDCK | -4.663 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.957 | PPB | 83.03 |
| VD | 0.789 | Fu | 0.892 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.761 |
| CYP2A6 substrate | 0.736 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.548 | CYP2C19 substrate | 0.759 |
| CYP2C8 substrate | 0.667 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.842 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.891 | CYP2E1 substrate | 0.986 |
| CYP3A4 inhibitor | 0.115 | CYP3A4 substrate | 0.517 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.737 | CL | 11.699 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.084 | Hepatotoxicity | 0.331 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.151 |
| FDAMDD | 0.117 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.116 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.931 | Respiratory Toxicity | 0.224 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.601 | IGC50 | 2.918 |
| LC50FM | 4.039 | LC50DM | 4.398 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.207 | NR-AR-LBD | 0.291 |
| NR-AhR | 0.657 | NR-Aromatase | 0.075 |
| NR-ER | 0.499 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.676 | SR-ARE | 0.776 |
| SR-ATAD5 | 0.736 | SR-HSE | 0.203 |
| SR-MMP | 0.034 | SR-p53 | 0.763 |
Similar covalent drugs
No similar covalent drugs found for this compound.