Compound information
- Natural Products
- ZC391750
- Molecular Formula
- C13H13N3O
- Molecular Weight
- 227.105862036 g/mol
- Structure
-
- IUPAC Name
- N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
- InChI
- InChI=1S/C13H13N3O/c1-2-13(17)14-10-11-4-6-12(7-5-11)16-9-3-8-15-16/h2-9H,1,10H2,(H,14,17)
- InChI Key
- JXDLFQSFIFSCMR-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(-n2cccn2)cc1
- Source
- ZINC000115289295
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.92 Å2 | LogP | 1.502 |
| LogS | -3.09 | LogD | 1.863 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.008 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.403 | Caco-2 | -4.572 |
| MDCK | -4.588 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.779 | PPB | 74.518 |
| VD | 0.313 | Fu | 0.363 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.721 |
| CYP2A6 substrate | 0.651 | CYP2B6 substrate | 0.658 |
| CYP2C19 inhibitor | 0.523 | CYP2C19 substrate | 0.825 |
| CYP2C8 substrate | 0.797 | CYP2C9 inhibitor | 0.075 |
| CYP2C9 substrate | 0.63 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.806 | CYP2E1 substrate | 0.402 |
| CYP3A4 inhibitor | 0.06 | CYP3A4 substrate | 0.749 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.463 | CL | 6.02 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.894 |
| Mutagenicity | 0.383 | Rat Oral Acute Toxicity | 0.112 |
| FDAMDD | 0.407 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.958 | Respiratory Toxicity | 0.183 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.828 | IGC50 | 2.932 |
| LC50FM | 3.516 | LC50DM | 4.437 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.1 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.04 | NR-Aromatase | 0.073 |
| NR-ER | 0.392 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.737 | SR-ARE | 0.768 |
| SR-ATAD5 | 0.72 | SR-HSE | 0.254 |
| SR-MMP | 0.018 | SR-p53 | 0.208 |
Similar covalent drugs
No similar covalent drugs found for this compound.