Compound information
- Natural Products
- ZC1157154
- Molecular Formula
- C15H14N2O2
- Molecular Weight
- 254.105527688 g/mol
- Structure
-
- IUPAC Name
- N-[6-(4-methoxyphenyl)-3-pyridyl]prop-2-enamide
- InChI
- InChI=1S/C15H14N2O2/c1-3-15(18)17-12-6-9-14(16-10-12)11-4-7-13(19-2)8-5-11/h3-10H,1H2,2H3,(H,17,18)
- InChI Key
- JPROCUDUDBALBW-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(-c2ccc(OC)cc2)nc1
- Source
- ZINC001772718318
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 3.08 |
| LogS | -3.589 | LogD | 3.14 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.023 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.567 | Caco-2 | -4.536 |
| MDCK | -4.731 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.323 | PPB | 88.389 |
| VD | 0.556 | Fu | 1.435 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.751 |
| CYP2A6 substrate | 0.644 | CYP2B6 substrate | 0.682 |
| CYP2C19 inhibitor | 0.365 | CYP2C19 substrate | 0.823 |
| CYP2C8 substrate | 0.762 | CYP2C9 inhibitor | 0.255 |
| CYP2C9 substrate | 0.893 | CYP2D6 inhibitor | 0.165 |
| CYP2D6 substrate | 0.928 | CYP2E1 substrate | 0.723 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.796 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.201 | CL | 11.467 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.84 |
| Mutagenicity | 0.968 | Rat Oral Acute Toxicity | 0.034 |
| FDAMDD | 0.348 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.535 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.707 | Respiratory Toxicity | 0.094 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.692 | IGC50 | 4.344 |
| LC50FM | 5.911 | LC50DM | 5.983 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.566 | NR-AR-LBD | 0.408 |
| NR-AhR | 0.615 | NR-Aromatase | 0.169 |
| NR-ER | 0.841 | NR-ER-LBD | 0.657 |
| NR-PPAR-gamma | 0.91 | SR-ARE | 0.902 |
| SR-ATAD5 | 0.84 | SR-HSE | 0.383 |
| SR-MMP | 0.814 | SR-p53 | 0.865 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.