Compound information
- Natural Products
- ZC274768
- Molecular Formula
- C12H15NO3
- Molecular Weight
- 221.10519334 g/mol
- Structure
-
- IUPAC Name
- N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
- InChI
- InChI=1S/C12H15NO3/c1-4-12(14)13-8-9-5-6-10(15-2)11(7-9)16-3/h4-7H,1,8H2,2-3H3,(H,13,14)
- InChI Key
- ALZRYVJEHAKEFP-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(OC)c(OC)c1
- Source
- ZINC000036335004
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 1.171 |
| LogS | -2.628 | LogD | 1.723 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.918 |
| HIA | 0.964 | F20 % | 0.954 |
| F30 % | 0.097 | Caco-2 | -4.506 |
| MDCK | -4.638 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.905 | PPB | 91.324 |
| VD | 0.648 | Fu | 0.511 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.818 | CYP1A2 substrate | 0.733 |
| CYP2A6 substrate | 0.619 | CYP2B6 substrate | 0.637 |
| CYP2C19 inhibitor | 0.418 | CYP2C19 substrate | 0.767 |
| CYP2C8 substrate | 0.731 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 0.732 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.894 | CYP2E1 substrate | 0.964 |
| CYP3A4 inhibitor | 0.187 | CYP3A4 substrate | 0.856 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.832 | CL | 7.287 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.027 | Hepatotoxicity | 0.209 |
| Mutagenicity | 0.048 | Rat Oral Acute Toxicity | 0.045 |
| FDAMDD | 0.158 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.356 | Eye Corrosion | 0.037 |
| Eye Irritation | 0.957 | Respiratory Toxicity | 0.089 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.345 | IGC50 | 2.765 |
| LC50FM | 3.451 | LC50DM | 3.638 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.159 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.005 | NR-Aromatase | 0.053 |
| NR-ER | 0.179 | NR-ER-LBD | 0.288 |
| NR-PPAR-gamma | 0.26 | SR-ARE | 0.223 |
| SR-ATAD5 | 0.494 | SR-HSE | 0.094 |
| SR-MMP | 0.032 | SR-p53 | 0.031 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.