Compound information
- Natural Products
- ZC1073903
- Molecular Formula
- C15H14N2O
- Molecular Weight
- 238.110613068 g/mol
- Structure
-
- IUPAC Name
- N-[[4-(4-pyridyl)phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C15H14N2O/c1-2-15(18)17-11-12-3-5-13(6-4-12)14-7-9-16-10-8-14/h2-10H,1,11H2,(H,17,18)
- InChI Key
- LAJAHQKDYXGTOP-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(-c2ccncc2)cc1
- Source
- ZINC000115290031
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 2.157 |
| LogS | -3.714 | LogD | 2.288 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.984 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.59 | Caco-2 | -4.533 |
| MDCK | -4.647 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.176 | PPB | 83.819 |
| VD | 0.32 | Fu | 0.666 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.734 |
| CYP2A6 substrate | 0.593 | CYP2B6 substrate | 0.741 |
| CYP2C19 inhibitor | 0.74 | CYP2C19 substrate | 0.835 |
| CYP2C8 substrate | 0.829 | CYP2C9 inhibitor | 0.499 |
| CYP2C9 substrate | 0.898 | CYP2D6 inhibitor | 0.257 |
| CYP2D6 substrate | 0.869 | CYP2E1 substrate | 0.56 |
| CYP3A4 inhibitor | 0.216 | CYP3A4 substrate | 0.884 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.311 | CL | 6.949 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.096 | Hepatotoxicity | 0.881 |
| Mutagenicity | 0.62 | Rat Oral Acute Toxicity | 0.39 |
| FDAMDD | 0.469 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.045 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.861 | Respiratory Toxicity | 0.097 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.382 | IGC50 | 4.031 |
| LC50FM | 4.039 | LC50DM | 5.313 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.147 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.061 | NR-Aromatase | 0.214 |
| NR-ER | 0.521 | NR-ER-LBD | 0.519 |
| NR-PPAR-gamma | 0.866 | SR-ARE | 0.745 |
| SR-ATAD5 | 0.714 | SR-HSE | 0.354 |
| SR-MMP | 0.036 | SR-p53 | 0.285 |
Similar covalent drugs
No similar covalent drugs found for this compound.