Compound information
- Natural Products
- ZC390838
- Molecular Formula
- C14H15N3O
- Molecular Weight
- 241.1215121 g/mol
- Structure
-
- IUPAC Name
- N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide
- InChI
- InChI=1S/C14H15N3O/c1-2-14(18)15-9-8-12-10-16-17(11-12)13-6-4-3-5-7-13/h2-7,10-11H,1,8-9H2,(H,15,18)
- InChI Key
- SSFWKGHNBKVMLJ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCCc1cnn(-c2ccccc2)c1
- Source
- ZINC001120462385
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.92 Å2 | LogP | 1.705 |
| LogS | -2.472 | LogD | 2.412 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.054 | Pgp substrate | 0.004 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.422 | Caco-2 | -4.652 |
| MDCK | -4.593 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.536 | PPB | 86.37 |
| VD | 0.696 | Fu | 0.715 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.69 |
| CYP2A6 substrate | 0.74 | CYP2B6 substrate | 0.754 |
| CYP2C19 inhibitor | 0.849 | CYP2C19 substrate | 0.765 |
| CYP2C8 substrate | 0.636 | CYP2C9 inhibitor | 0.304 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.07 |
| CYP2D6 substrate | 0.775 | CYP2E1 substrate | 0.257 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.68 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.515 | CL | 7.671 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.045 | Hepatotoxicity | 0.911 |
| Mutagenicity | 0.042 | Rat Oral Acute Toxicity | 0.069 |
| FDAMDD | 0.408 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.041 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.926 | Respiratory Toxicity | 0.041 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.617 | IGC50 | 3.174 |
| LC50FM | 4.18 | LC50DM | 2.276 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.08 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.017 | NR-Aromatase | 0.033 |
| NR-ER | 0.291 | NR-ER-LBD | 0.308 |
| NR-PPAR-gamma | 0.59 | SR-ARE | 0.594 |
| SR-ATAD5 | 0.61 | SR-HSE | 0.176 |
| SR-MMP | 0.014 | SR-p53 | 0.058 |
Similar covalent drugs
No similar covalent drugs found for this compound.