Compound information
- Natural Products
- ZC374530
- Molecular Formula
- C16H20N4O2
- Molecular Weight
- 300.15862588 g/mol
- Structure
-
- IUPAC Name
- N-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-pyridyl]prop-2-enamide
- InChI
- InChI=1S/C16H20N4O2/c1-2-15(21)18-14-6-5-13(11-17-14)19-7-9-20(10-8-19)16(22)12-3-4-12/h2,5-6,11-12H,1,3-4,7-10H2,(H,17,18,21)
- InChI Key
- CNYKFMWGXSCNFR-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(N2CCN(C(=O)C3CC3)CC2)cn1
- Source
- ZINC001776000233
Warheads
- Acrylamide
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.54 Å2 | LogP | 1.162 |
| LogS | -2.543 | LogD | 1.519 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.478 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.649 | Caco-2 | -4.583 |
| MDCK | -4.978 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.227 | PPB | 78.439 |
| VD | 0.79 | Fu | 0.821 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.017 | CYP1A2 substrate | 0.427 |
| CYP2A6 substrate | 0.462 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.273 | CYP2C19 substrate | 0.537 |
| CYP2C8 substrate | 0.609 | CYP2C9 inhibitor | 0.106 |
| CYP2C9 substrate | 0.55 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.864 | CYP2E1 substrate | 0.351 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.953 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.507 | CL | 2.66 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.14 | Hepatotoxicity | 0.859 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.642 |
| FDAMDD | 0.764 | Skin Sensitization | 0.941 |
| Carcinogenicity | 0.325 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.429 | Respiratory Toxicity | 0.219 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.16 | IGC50 | 2.295 |
| LC50FM | -10.714 | LC50DM | -4.326 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.564 | NR-AR-LBD | 0.363 |
| NR-AhR | 0.268 | NR-Aromatase | 0.025 |
| NR-ER | 0.572 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.646 | SR-ARE | 0.879 |
| SR-ATAD5 | 0.807 | SR-HSE | 0.529 |
| SR-MMP | 0.033 | SR-p53 | 0.763 |
Similar covalent drugs
No similar covalent drugs found for this compound.