Compound information
- Natural Products
- ZC583128
- Molecular Formula
- C17H21N3O4
- Molecular Weight
- 331.153206152 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[4-(prop-2-enoylamino)benzoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C17H21N3O4/c1-3-15(21)18-14-7-5-13(6-8-14)16(22)19-9-11-20(12-10-19)17(23)24-4-2/h3,5-8H,1,4,9-12H2,2H3,(H,18,21)
- InChI Key
- DREGRSABQUEDFR-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(=O)N2CCN(C(=O)OCC)CC2)cc1
- Source
- ZINC000298762563
Warheads
- Acrylamide
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.95 Å2 | LogP | 1.332 |
| LogS | -2.627 | LogD | 1.214 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.097 |
| HIA | 0.965 | F20 % | 0.1 |
| F30 % | 0.025 | Caco-2 | -4.518 |
| MDCK | -4.744 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.012 | PPB | 71.225 |
| VD | 0.894 | Fu | 0.94 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.617 |
| CYP2A6 substrate | 0.57 | CYP2B6 substrate | 0.633 |
| CYP2C19 inhibitor | 0.259 | CYP2C19 substrate | 0.743 |
| CYP2C8 substrate | 0.628 | CYP2C9 inhibitor | 0.1 |
| CYP2C9 substrate | 0.879 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.515 | CYP2E1 substrate | 0.568 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.783 | CL | 1.678 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.079 | Hepatotoxicity | 0.576 |
| Mutagenicity | 0.27 | Rat Oral Acute Toxicity | 0.458 |
| FDAMDD | 0.436 | Skin Sensitization | 0.376 |
| Carcinogenicity | 0.575 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.352 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.114 | IGC50 | 2.677 |
| LC50FM | -1.026 | LC50DM | -5.054 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.508 | NR-AR-LBD | 0.259 |
| NR-AhR | 0.38 | NR-Aromatase | 0.021 |
| NR-ER | 0.558 | NR-ER-LBD | 0.455 |
| NR-PPAR-gamma | 0.31 | SR-ARE | 0.777 |
| SR-ATAD5 | 0.637 | SR-HSE | 0.203 |
| SR-MMP | 0.013 | SR-p53 | 0.477 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.