Compound information
- Natural Products
- ZC187047
- Molecular Formula
- C9H10N2O
- Molecular Weight
- 162.07931294 g/mol
- Structure
-
- IUPAC Name
- N-(5-methyl-2-pyridyl)prop-2-enamide
- InChI
- InChI=1S/C9H10N2O/c1-3-9(12)11-8-5-4-7(2)6-10-8/h3-6H,1H2,2H3,(H,10,11,12)
- InChI Key
- WFLGCVWAIPLCRL-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C)cn1
- Source
- ZINC000036334259
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | 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 | 1.404 |
| LogS | -2.137 | LogD | 1.355 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.161 |
| HIA | 0.961 | F20 % | 0.994 |
| F30 % | 0.731 | Caco-2 | -4.573 |
| MDCK | -4.545 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 80.916 |
| VD | 0.529 | Fu | 0.508 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.665 |
| CYP2A6 substrate | 0.746 | CYP2B6 substrate | 0.569 |
| CYP2C19 inhibitor | 0.085 | CYP2C19 substrate | 0.737 |
| CYP2C8 substrate | 0.748 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 0.056 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.756 | CYP2E1 substrate | 0.936 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.674 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.382 | CL | 8.985 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.86 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.197 |
| FDAMDD | 0.28 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.145 | Eye Corrosion | 0.163 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.035 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.399 | IGC50 | 2.563 |
| LC50FM | 3.744 | LC50DM | 3.576 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.118 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.439 | NR-Aromatase | 0.06 |
| NR-ER | 0.378 | NR-ER-LBD | 0.348 |
| NR-PPAR-gamma | 0.758 | SR-ARE | 0.825 |
| SR-ATAD5 | 0.663 | SR-HSE | 0.294 |
| SR-MMP | 0.199 | SR-p53 | 0.696 |
Similar covalent drugs
No similar covalent drugs found for this compound.