Compound information
- Natural Products
- ZC129532
- Molecular Formula
- C15H20N4O2
- Molecular Weight
- 288.15862588 g/mol
- Structure
-
- IUPAC Name
- N-[3-oxo-3-[4-(2-pyridyl)piperazin-1-yl]propyl]prop-2-enamide
- InChI
- InChI=1S/C15H20N4O2/c1-2-14(20)17-8-6-15(21)19-11-9-18(10-12-19)13-5-3-4-7-16-13/h2-5,7H,1,6,8-12H2,(H,17,20)
- InChI Key
- TYRSXFIZKGVERZ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCCC(=O)N1CCN(c2ccccn2)CC1
- Source
- ZINC000269468048
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.54 Å2 | LogP | 0.529 |
| LogS | -1.71 | LogD | 0.763 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.998 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.203 | Caco-2 | -5.23 |
| MDCK | -4.813 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.126 | PPB | 78.501 |
| VD | 0.821 | Fu | 0.447 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.038 | CYP1A2 substrate | 0.404 |
| CYP2A6 substrate | 0.487 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.336 | CYP2C19 substrate | 0.56 |
| CYP2C8 substrate | 0.577 | CYP2C9 inhibitor | 0.207 |
| CYP2C9 substrate | 0.124 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.78 | CYP2E1 substrate | 0.258 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.576 | CL | 4.608 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.844 |
| Mutagenicity | 0.261 | Rat Oral Acute Toxicity | 0.778 |
| FDAMDD | 0.548 | Skin Sensitization | 0.951 |
| Carcinogenicity | 0.089 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.799 | Respiratory Toxicity | 0.14 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.158 | IGC50 | 1.93 |
| LC50FM | -2.956 | LC50DM | -2.576 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.181 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.018 | NR-Aromatase | 0.02 |
| NR-ER | 0.267 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.196 | SR-ARE | 0.602 |
| SR-ATAD5 | 0.437 | SR-HSE | 0.108 |
| SR-MMP | 0.007 | SR-p53 | 0.028 |
Similar covalent drugs
No similar covalent drugs found for this compound.