Compound information
- Natural Products
- ZC311110
- Molecular Formula
- C18H27N5O2
- Molecular Weight
- 345.216475104 g/mol
- Structure
-
- IUPAC Name
- 2-[4-(4-benzylpiperazine-1-carbonyl)piperazin-1-yl]acetamide
- InChI
- InChI=1S/C18H27N5O2/c19-17(24)15-21-8-12-23(13-9-21)18(25)22-10-6-20(7-11-22)14-16-4-2-1-3-5-16/h1-5H,6-15H2,(H2,19,24)
- InChI Key
- LYVPKOKNAJEBBI-UHFFFAOYSA-N
- SMILES
- NC(=O)CN1CCN(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
- Source
- ZINC000585145817
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 73.12 Å2 | LogP | 0.201 |
| LogS | -1.866 | LogD | 0.632 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.999 |
| HIA | 0.24 | F20 % | 0.015 |
| F30 % | 0.001 | Caco-2 | -5.24 |
| MDCK | -5.193 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 54.881 |
| VD | 0.806 | Fu | 0.196 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.591 |
| CYP2A6 substrate | 0.819 | CYP2B6 substrate | 0.792 |
| CYP2C19 inhibitor | 0.289 | CYP2C19 substrate | 0.654 |
| CYP2C8 substrate | 0.584 | CYP2C9 inhibitor | 0.084 |
| CYP2C9 substrate | 0.093 | CYP2D6 inhibitor | 0.091 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.396 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.578 | CL | 3.902 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.533 |
| Mutagenicity | 0.287 | Rat Oral Acute Toxicity | 0.911 |
| FDAMDD | 0.261 | Skin Sensitization | 0.938 |
| Carcinogenicity | 0.015 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.136 | Respiratory Toxicity | 0.637 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.463 | IGC50 | 1.903 |
| LC50FM | -4.813 | LC50DM | -8.682 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.542 | NR-AR-LBD | 0.306 |
| NR-AhR | 0.028 | NR-Aromatase | 0.009 |
| NR-ER | 0.235 | NR-ER-LBD | 0.287 |
| NR-PPAR-gamma | 0.069 | SR-ARE | 0.173 |
| SR-ATAD5 | 0.277 | SR-HSE | 0.104 |
| SR-MMP | 0.008 | SR-p53 | 0.076 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.