Compound information
- Natural Products
- ZC1074184
- Molecular Formula
- C14H12N2O
- Molecular Weight
- 224.094963004 g/mol
- Structure
-
- IUPAC Name
- N-(6-phenyl-3-pyridyl)prop-2-enamide
- InChI
- InChI=1S/C14H12N2O/c1-2-14(17)16-12-8-9-13(15-10-12)11-6-4-3-5-7-11/h2-10H,1H2,(H,16,17)
- InChI Key
- QTWQFEORVFBYMM-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(-c2ccccc2)nc1
- Source
- ZINC001772718328
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | 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 | 3.01 |
| LogS | -3.36 | LogD | 3.156 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.065 | Pgp substrate | 0.021 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.753 | Caco-2 | -4.498 |
| MDCK | -4.626 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.433 | PPB | 85.82 |
| VD | 0.411 | Fu | 1.55 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.723 |
| CYP2A6 substrate | 0.724 | CYP2B6 substrate | 0.718 |
| CYP2C19 inhibitor | 0.499 | CYP2C19 substrate | 0.772 |
| CYP2C8 substrate | 0.692 | CYP2C9 inhibitor | 0.482 |
| CYP2C9 substrate | 0.035 | CYP2D6 inhibitor | 0.049 |
| CYP2D6 substrate | 0.584 | CYP2E1 substrate | 0.862 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.916 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.198 | CL | 9.663 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.863 |
| Mutagenicity | 0.834 | Rat Oral Acute Toxicity | 0.048 |
| FDAMDD | 0.229 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.107 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.91 | Respiratory Toxicity | 0.192 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.907 | IGC50 | 4.208 |
| LC50FM | 5.583 | LC50DM | 5.408 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.498 | NR-AR-LBD | 0.349 |
| NR-AhR | 0.849 | NR-Aromatase | 0.107 |
| NR-ER | 0.817 | NR-ER-LBD | 0.581 |
| NR-PPAR-gamma | 0.904 | SR-ARE | 0.91 |
| SR-ATAD5 | 0.799 | SR-HSE | 0.387 |
| SR-MMP | 0.837 | SR-p53 | 0.849 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.