Compound information
- Natural Products
- ZC60450
- Molecular Formula
- C8H9N3O
- Molecular Weight
- 163.074561908 g/mol
- Structure
-
- IUPAC Name
- N-(2-methylpyrimidin-5-yl)prop-2-enamide
- InChI
- InChI=1S/C8H9N3O/c1-3-8(12)11-7-4-9-6(2)10-5-7/h3-5H,1H2,2H3,(H,11,12)
- InChI Key
- MEAMATGCHYWYCQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cnc(C)nc1
- Source
- ZINC000307437858
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.88 Å2 | LogP | 0.596 |
| LogS | -0.918 | LogD | 0.815 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.02 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.869 | Caco-2 | -4.52 |
| MDCK | -4.589 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 54.307 |
| VD | 0.671 | Fu | 0.259 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.042 | CYP1A2 substrate | 0.579 |
| CYP2A6 substrate | 0.814 | CYP2B6 substrate | 0.589 |
| CYP2C19 inhibitor | 0.004 | CYP2C19 substrate | 0.617 |
| CYP2C8 substrate | 0.636 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 0.014 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.396 | CYP2E1 substrate | 0.806 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.758 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.415 | CL | 10.151 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.935 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.067 |
| FDAMDD | 0.218 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.081 | Eye Corrosion | 0.016 |
| Eye Irritation | 0.898 | Respiratory Toxicity | 0.187 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.558 | IGC50 | 1.799 |
| LC50FM | 2.585 | LC50DM | 4.051 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.092 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.032 | NR-Aromatase | 0.032 |
| NR-ER | 0.276 | NR-ER-LBD | 0.299 |
| NR-PPAR-gamma | 0.635 | SR-ARE | 0.819 |
| SR-ATAD5 | 0.626 | SR-HSE | 0.104 |
| SR-MMP | 0.025 | SR-p53 | 0.078 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.