Compound information
- Natural Products
- ZC71654
- Molecular Formula
- C8H11N3O
- Molecular Weight
- 165.090211972 g/mol
- Structure
-
- IUPAC Name
- N-[(2-methylpyrazol-3-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C8H11N3O/c1-3-8(12)9-6-7-4-5-10-11(7)2/h3-5H,1,6H2,2H3,(H,9,12)
- InChI Key
- FSWLOFXQDUIMJO-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccnn1C
- Source
- ZINC000070905171
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.92 Å2 | LogP | -0.191 |
| LogS | -0.693 | LogD | -0.043 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.913 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.703 | Caco-2 | -4.75 |
| MDCK | -4.56 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.971 | PPB | 53.213 |
| VD | 0.629 | Fu | 0.086 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.035 | CYP1A2 substrate | 0.613 |
| CYP2A6 substrate | 0.578 | CYP2B6 substrate | 0.465 |
| CYP2C19 inhibitor | 0.028 | CYP2C19 substrate | 0.633 |
| CYP2C8 substrate | 0.588 | CYP2C9 inhibitor | 0.003 |
| CYP2C9 substrate | 0.089 | CYP2D6 inhibitor | 0.0 |
| CYP2D6 substrate | 0.607 | CYP2E1 substrate | 0.551 |
| CYP3A4 inhibitor | 0.001 | CYP3A4 substrate | 0.46 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.739 | CL | 4.996 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.772 |
| Mutagenicity | 0.057 | Rat Oral Acute Toxicity | 0.08 |
| FDAMDD | 0.397 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.626 | Respiratory Toxicity | 0.099 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.949 | IGC50 | 1.8 |
| LC50FM | 3.053 | LC50DM | 4.022 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.101 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.007 | NR-Aromatase | 0.027 |
| NR-ER | 0.205 | NR-ER-LBD | 0.289 |
| NR-PPAR-gamma | 0.26 | SR-ARE | 0.183 |
| SR-ATAD5 | 0.366 | SR-HSE | 0.088 |
| SR-MMP | 0.007 | SR-p53 | 0.016 |
Similar covalent drugs
No similar covalent drugs found for this compound.