Compound information
- Natural Products
- ZC60321
- Molecular Formula
- C8H10FN3O
- Molecular Weight
- 183.08079016 g/mol
- Structure
-
- IUPAC Name
- N-[1-(2-fluoroethyl)pyrazol-4-yl]prop-2-enamide
- InChI
- InChI=1S/C8H10FN3O/c1-2-8(13)11-7-5-10-12(6-7)4-3-9/h2,5-6H,1,3-4H2,(H,11,13)
- InChI Key
- KUHAZFDYTSTPIV-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cnn(CCF)c1
- Source
- ZINC001120459740
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.92 Å2 | LogP | 0.472 |
| LogS | -1.832 | LogD | 0.708 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.086 | Pgp substrate | 0.005 |
| HIA | 0.963 | F20 % | 0.988 |
| F30 % | 0.686 | Caco-2 | -4.454 |
| MDCK | -4.818 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 64.949 |
| VD | 0.848 | Fu | 0.277 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.485 | CYP1A2 substrate | 0.617 |
| CYP2A6 substrate | 0.855 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.055 | CYP2C19 substrate | 0.73 |
| CYP2C8 substrate | 0.557 | CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.545 | CYP2E1 substrate | 0.868 |
| CYP3A4 inhibitor | 0.001 | CYP3A4 substrate | 0.864 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.663 | CL | 11.372 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.898 |
| Mutagenicity | 0.91 | Rat Oral Acute Toxicity | 0.943 |
| FDAMDD | 0.536 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.974 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.819 | Respiratory Toxicity | 0.94 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.723 | IGC50 | 1.95 |
| LC50FM | 3.248 | LC50DM | 3.61 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.08 | NR-AR-LBD | 0.19 |
| NR-AhR | 0.028 | NR-Aromatase | 0.028 |
| NR-ER | 0.27 | NR-ER-LBD | 0.298 |
| NR-PPAR-gamma | 0.443 | SR-ARE | 0.823 |
| SR-ATAD5 | 0.568 | SR-HSE | 0.141 |
| SR-MMP | 0.017 | SR-p53 | 0.062 |
Similar covalent drugs
No similar covalent drugs found for this compound.