Compound information
- Natural Products
- ZC189941
- Molecular Formula
- C9H10N2O2
- Molecular Weight
- 178.07422756 g/mol
- Structure
-
- IUPAC Name
- N-(6-methoxy-3-pyridyl)prop-2-enamide
- InChI
- InChI=1S/C9H10N2O2/c1-3-8(12)11-7-4-5-9(13-2)10-6-7/h3-6H,1H2,2H3,(H,11,12)
- InChI Key
- QSEGZGHGAISHTO-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(OC)nc1
- Source
- ZINC000036334099
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 1.48 |
| LogS | -2.469 | LogD | 1.542 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.054 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.403 | Caco-2 | -4.439 |
| MDCK | -4.71 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.971 | PPB | 79.1 |
| VD | 0.784 | Fu | 0.808 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.973 | CYP1A2 substrate | 0.624 |
| CYP2A6 substrate | 0.74 | CYP2B6 substrate | 0.519 |
| CYP2C19 inhibitor | 0.045 | CYP2C19 substrate | 0.694 |
| CYP2C8 substrate | 0.654 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 0.082 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.727 | CYP2E1 substrate | 0.908 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.57 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.53 | CL | 11.89 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.678 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.085 |
| FDAMDD | 0.176 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.158 | Eye Corrosion | 0.021 |
| Eye Irritation | 0.954 | Respiratory Toxicity | 0.101 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.356 | IGC50 | 2.297 |
| LC50FM | 3.502 | LC50DM | 4.224 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.116 | NR-Aromatase | 0.05 |
| NR-ER | 0.48 | NR-ER-LBD | 0.326 |
| NR-PPAR-gamma | 0.633 | SR-ARE | 0.81 |
| SR-ATAD5 | 0.702 | SR-HSE | 0.19 |
| SR-MMP | 0.134 | SR-p53 | 0.687 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.