Compound information
- Natural Products
- ZC1328130
- Molecular Formula
- C15H14N2O
- Molecular Weight
- 238.110613068 g/mol
- Structure
-
- IUPAC Name
- N-[3-methyl-4-(3-pyridyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C15H14N2O/c1-3-15(18)17-13-6-7-14(11(2)9-13)12-5-4-8-16-10-12/h3-10H,1H2,2H3,(H,17,18)
- InChI Key
- BSBVWNHHMNNOLJ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(-c2cccnc2)c(C)c1
- Source
- ZINC001775996651
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 3.103 |
| LogS | -3.411 | LogD | 2.913 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.054 | Pgp substrate | 0.891 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.619 | Caco-2 | -4.519 |
| MDCK | -4.71 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.725 | PPB | 95.94 |
| VD | 0.511 | Fu | 1.275 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.819 |
| CYP2A6 substrate | 0.766 | CYP2B6 substrate | 0.78 |
| CYP2C19 inhibitor | 0.473 | CYP2C19 substrate | 0.835 |
| CYP2C8 substrate | 0.762 | CYP2C9 inhibitor | 0.179 |
| CYP2C9 substrate | 0.566 | CYP2D6 inhibitor | 0.657 |
| CYP2D6 substrate | 0.743 | CYP2E1 substrate | 0.919 |
| CYP3A4 inhibitor | 0.508 | CYP3A4 substrate | 0.941 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.357 | CL | 10.67 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.735 |
| Mutagenicity | 0.587 | Rat Oral Acute Toxicity | 0.139 |
| FDAMDD | 0.569 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.118 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.859 | Respiratory Toxicity | 0.346 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.941 | IGC50 | 3.867 |
| LC50FM | 5.702 | LC50DM | 5.356 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.376 | NR-AR-LBD | 0.271 |
| NR-AhR | 0.898 | NR-Aromatase | 0.333 |
| NR-ER | 0.737 | NR-ER-LBD | 0.543 |
| NR-PPAR-gamma | 0.899 | SR-ARE | 0.902 |
| SR-ATAD5 | 0.744 | SR-HSE | 0.443 |
| SR-MMP | 0.581 | SR-p53 | 0.82 |
Similar covalent drugs
No similar covalent drugs found for this compound.