Compound information
- Natural Products
- ZC390179
- Molecular Formula
- C11H13NO3
- Molecular Weight
- 207.089543276 g/mol
- Structure
-
- IUPAC Name
- N-(3,5-dimethoxyphenyl)prop-2-enamide
- InChI
- InChI=1S/C11H13NO3/c1-4-11(13)12-8-5-9(14-2)7-10(6-8)15-3/h4-7H,1H2,2-3H3,(H,12,13)
- InChI Key
- WOPYVIUYYYYHTG-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(OC)cc(OC)c1
- Source
- ZINC000000455096
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 | 2.239 |
| LogS | -3.08 | LogD | 2.375 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.054 | Pgp substrate | 0.036 |
| HIA | 0.958 | F20 % | 0.989 |
| F30 % | 0.633 | Caco-2 | -4.572 |
| MDCK | -4.755 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.957 | PPB | 90.731 |
| VD | 0.963 | Fu | 0.822 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.708 |
| CYP2A6 substrate | 0.469 | CYP2B6 substrate | 0.475 |
| CYP2C19 inhibitor | 0.851 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.685 | CYP2C9 inhibitor | 0.574 |
| CYP2C9 substrate | 0.007 | CYP2D6 inhibitor | 0.772 |
| CYP2D6 substrate | 0.836 | CYP2E1 substrate | 0.501 |
| CYP3A4 inhibitor | 0.867 | CYP3A4 substrate | 0.551 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.792 | CL | 11.942 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.91 |
| Mutagenicity | 0.024 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.46 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.267 | Eye Corrosion | 0.017 |
| Eye Irritation | 0.889 | Respiratory Toxicity | 0.016 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.857 | IGC50 | 2.513 |
| LC50FM | 4.261 | LC50DM | 4.364 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.188 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.166 | NR-Aromatase | 0.07 |
| NR-ER | 0.529 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.506 | SR-ARE | 0.778 |
| SR-ATAD5 | 0.698 | SR-HSE | 0.136 |
| SR-MMP | 0.037 | SR-p53 | 0.673 |
Similar covalent drugs
No similar covalent drugs found for this compound.