Compound information
- Natural Products
- ZC640102
- Molecular Formula
- C15H20N2O2
- Molecular Weight
- 260.15247788 g/mol
- Structure
-
- IUPAC Name
- 1-(4-benzylpiperazin-1-yl)butane-1,3-dione
- InChI
- InChI=1S/C15H20N2O2/c1-13(18)11-15(19)17-9-7-16(8-10-17)12-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3
- InChI Key
- SXPZCCQSUXFRSN-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019413421
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.62 Å2 | LogP | 0.494 |
| LogS | -1.593 | LogD | 0.676 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.9 | Pgp substrate | 0.977 |
| HIA | 0.961 | F20 % | 0.961 |
| F30 % | 0.402 | Caco-2 | -4.732 |
| MDCK | -4.681 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.847 | PPB | 52.872 |
| VD | 1.843 | Fu | 0.092 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.555 |
| CYP2A6 substrate | 0.811 | CYP2B6 substrate | 0.831 |
| CYP2C19 inhibitor | 0.223 | CYP2C19 substrate | 0.829 |
| CYP2C8 substrate | 0.684 | CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 0.152 | CYP2D6 inhibitor | 0.061 |
| CYP2D6 substrate | 0.862 | CYP2E1 substrate | 0.292 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.625 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.815 | CL | 9.57 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.832 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.476 |
| FDAMDD | 0.226 | Skin Sensitization | 0.972 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.361 | Respiratory Toxicity | 0.489 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.075 | IGC50 | 2.314 |
| LC50FM | 2.869 | LC50DM | 2.575 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.449 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.011 | NR-Aromatase | 0.016 |
| NR-ER | 0.305 | NR-ER-LBD | 0.273 |
| NR-PPAR-gamma | 0.14 | SR-ARE | 0.042 |
| SR-ATAD5 | 0.248 | SR-HSE | 0.069 |
| SR-MMP | 0.007 | SR-p53 | 0.026 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.