Compound information
- Natural Products
- ZC462577
- Molecular Formula
- C15H19N3O2
- Molecular Weight
- 273.147726848 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-acetylpiperazin-1-yl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C15H19N3O2/c1-3-15(20)16-13-4-6-14(7-5-13)18-10-8-17(9-11-18)12(2)19/h3-7H,1,8-11H2,2H3,(H,16,20)
- InChI Key
- RTLQXFFPUNHBAZ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(N2CCN(C(C)=O)CC2)cc1
- Source
- ZINC001120462932
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.65 Å2 | LogP | 1.135 |
| LogS | -2.491 | LogD | 1.432 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.611 | Pgp substrate | 0.065 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.808 | Caco-2 | -4.689 |
| MDCK | -4.995 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.3 | PPB | 77.418 |
| VD | 0.92 | Fu | 0.769 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.021 | CYP1A2 substrate | 0.555 |
| CYP2A6 substrate | 0.728 | CYP2B6 substrate | 0.573 |
| CYP2C19 inhibitor | 0.153 | CYP2C19 substrate | 0.633 |
| CYP2C8 substrate | 0.705 | CYP2C9 inhibitor | 0.049 |
| CYP2C9 substrate | 0.578 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.885 | CYP2E1 substrate | 0.522 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.711 | CL | 4.067 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.09 | Hepatotoxicity | 0.918 |
| Mutagenicity | 0.148 | Rat Oral Acute Toxicity | 0.584 |
| FDAMDD | 0.474 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.52 | Eye Corrosion | 0.233 |
| Eye Irritation | 0.803 | Respiratory Toxicity | 0.074 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.131 | IGC50 | 2.46 |
| LC50FM | -3.671 | LC50DM | -4.487 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.452 | NR-AR-LBD | 0.286 |
| NR-AhR | 0.328 | NR-Aromatase | 0.024 |
| NR-ER | 0.549 | NR-ER-LBD | 0.411 |
| NR-PPAR-gamma | 0.619 | SR-ARE | 0.887 |
| SR-ATAD5 | 0.757 | SR-HSE | 0.215 |
| SR-MMP | 0.021 | SR-p53 | 0.691 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.