Compound information
- Natural Products
- ZC110047
- Molecular Formula
- C15H18N2O3
- Molecular Weight
- 274.131742436 g/mol
- Structure
-
- IUPAC Name
- (Z)-4-(4-benzylpiperazin-1-yl)-4-oxo-but-2-enoic acid
- InChI
- InChI=1S/C15H18N2O3/c18-14(6-7-15(19)20)17-10-8-16(9-11-17)12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,19,20)/b7-6-
- InChI Key
- KWZMBXGHLUWDGJ-SREVYHEPSA-N
- SMILES
- O=C(O)/C=C\C(=O)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000030951386
Warheads
- Acrylamide
-
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 60.85 Å2 | LogP | 0.249 |
| LogS | -0.8 | LogD | 0.445 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.903 |
| HIA | 0.915 | F20 % | 0.909 |
| F30 % | 0.223 | Caco-2 | -5.34 |
| MDCK | -4.959 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.497 | PPB | 63.089 |
| VD | 0.846 | Fu | 0.129 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.584 |
| CYP2A6 substrate | 0.857 | CYP2B6 substrate | 0.761 |
| CYP2C19 inhibitor | 0.017 | CYP2C19 substrate | 0.594 |
| CYP2C8 substrate | 0.59 | CYP2C9 inhibitor | 0.038 |
| CYP2C9 substrate | 0.14 | CYP2D6 inhibitor | 0.101 |
| CYP2D6 substrate | 0.691 | CYP2E1 substrate | 0.525 |
| CYP3A4 inhibitor | 0.047 | CYP3A4 substrate | 0.326 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.788 | CL | 5.364 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.179 | Hepatotoxicity | 0.504 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.246 |
| FDAMDD | 0.141 | Skin Sensitization | 0.614 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.914 | Respiratory Toxicity | 0.335 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.105 | IGC50 | 1.801 |
| LC50FM | 1.763 | LC50DM | 2.291 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.283 | NR-AR-LBD | 0.376 |
| NR-AhR | 0.012 | NR-Aromatase | 0.007 |
| NR-ER | 0.197 | NR-ER-LBD | 0.274 |
| NR-PPAR-gamma | 0.131 | SR-ARE | 0.84 |
| SR-ATAD5 | 0.199 | SR-HSE | 0.014 |
| SR-MMP | 0.01 | SR-p53 | 0.072 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.