Compound information
- Natural Products
- ZC70966
- Molecular Formula
- C8H11N3O
- Molecular Weight
- 165.090211972 g/mol
- Structure
-
- IUPAC Name
- N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C8H11N3O/c1-3-8(12)9-4-7-5-10-11(2)6-7/h3,5-6H,1,4H2,2H3,(H,9,12)
- InChI Key
- YWFMDNZHBJWWNT-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1cnn(C)c1
- Source
- ZINC000041054988
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 | -0.19 |
| LogS | -0.505 | LogD | 0.038 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.271 |
| HIA | 0.957 | F20 % | 0.99 |
| F30 % | 0.292 | Caco-2 | -4.583 |
| MDCK | -4.673 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 84.617 |
| VD | 0.666 | Fu | 0.051 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.099 | CYP1A2 substrate | 0.727 |
| CYP2A6 substrate | 0.486 | CYP2B6 substrate | 0.552 |
| CYP2C19 inhibitor | 0.071 | CYP2C19 substrate | 0.691 |
| CYP2C8 substrate | 0.657 | CYP2C9 inhibitor | 0.003 |
| CYP2C9 substrate | 0.14 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.68 | CYP2E1 substrate | 0.788 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.6 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.705 | CL | 6.93 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.756 |
| Mutagenicity | 0.176 | Rat Oral Acute Toxicity | 0.167 |
| FDAMDD | 0.483 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.275 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.621 | Respiratory Toxicity | 0.148 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.181 | IGC50 | 1.892 |
| LC50FM | 3.171 | LC50DM | 3.443 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.095 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.003 | NR-Aromatase | 0.023 |
| NR-ER | 0.203 | NR-ER-LBD | 0.274 |
| NR-PPAR-gamma | 0.254 | SR-ARE | 0.196 |
| SR-ATAD5 | 0.345 | SR-HSE | 0.079 |
| SR-MMP | 0.007 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.