Compound information
- Natural Products
- ZC186657
- Molecular Formula
- C8H8N2O
- Molecular Weight
- 148.063662876 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)prop-2-enamide
- InChI
- InChI=1S/C8H8N2O/c1-2-8(11)10-7-4-3-5-9-6-7/h2-6H,1H2,(H,10,11)
- InChI Key
- RMJWTHQXDHWUKO-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccnc1
- Source
- ZINC000035092516
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 0.706 |
| LogS | -0.932 | LogD | 0.688 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.058 | Pgp substrate | 0.007 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.48 | Caco-2 | -4.456 |
| MDCK | -4.611 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 65.582 |
| VD | 0.454 | Fu | 0.157 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.966 | CYP1A2 substrate | 0.597 |
| CYP2A6 substrate | 0.877 | CYP2B6 substrate | 0.624 |
| CYP2C19 inhibitor | 0.082 | CYP2C19 substrate | 0.571 |
| CYP2C8 substrate | 0.575 | CYP2C9 inhibitor | 0.021 |
| CYP2C9 substrate | 0.007 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.291 | CYP2E1 substrate | 0.971 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.462 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.658 | CL | 11.061 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.916 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.737 |
| FDAMDD | 0.174 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.127 | Eye Corrosion | 0.321 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.306 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.41 | IGC50 | 2.233 |
| LC50FM | 3.312 | LC50DM | 3.545 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.085 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.083 | NR-Aromatase | 0.044 |
| NR-ER | 0.295 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.672 | SR-ARE | 0.877 |
| SR-ATAD5 | 0.608 | SR-HSE | 0.224 |
| SR-MMP | 0.029 | SR-p53 | 0.385 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.