Compound information
- Natural Products
- ZC672991
- Molecular Formula
- C21H30N4O3
- Molecular Weight
- 386.23179082 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(4-benzylpiperazine-1-carbonyl)piperazin-1-yl]pentane-1,4-dione
- InChI
- InChI=1S/C21H30N4O3/c1-18(26)7-8-20(27)23-13-15-25(16-14-23)21(28)24-11-9-22(10-12-24)17-19-5-3-2-4-6-19/h2-6H,7-17H2,1H3
- InChI Key
- ICPRRCOJRKPTKH-UHFFFAOYSA-N
- SMILES
- CC(=O)CCC(=O)N1CCN(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
- Source
- ZINC000585138353
Warheads
- Urea carbonyl
-
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 64.17 Å2 | LogP | 0.274 |
| LogS | -1.689 | LogD | 0.672 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.497 | Pgp substrate | 0.999 |
| HIA | 0.672 | F20 % | 0.024 |
| F30 % | 0.001 | Caco-2 | -4.565 |
| MDCK | -4.817 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.493 | PPB | 52.672 |
| VD | 0.89 | Fu | 0.331 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.441 |
| CYP2A6 substrate | 0.276 | CYP2B6 substrate | 0.567 |
| CYP2C19 inhibitor | 0.422 | CYP2C19 substrate | 0.54 |
| CYP2C8 substrate | 0.555 | CYP2C9 inhibitor | 0.368 |
| CYP2C9 substrate | 0.084 | CYP2D6 inhibitor | 0.085 |
| CYP2D6 substrate | 0.631 | CYP2E1 substrate | 0.361 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.894 | CL | 2.301 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.894 |
| Mutagenicity | 0.24 | Rat Oral Acute Toxicity | 0.986 |
| FDAMDD | 0.612 | Skin Sensitization | 0.006 |
| Carcinogenicity | 0.022 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.085 | Respiratory Toxicity | 0.59 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.305 | IGC50 | 1.942 |
| LC50FM | -10.979 | LC50DM | -7.435 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.64 | NR-AR-LBD | 0.265 |
| NR-AhR | 0.034 | NR-Aromatase | 0.015 |
| NR-ER | 0.301 | NR-ER-LBD | 0.29 |
| NR-PPAR-gamma | 0.109 | SR-ARE | 0.129 |
| SR-ATAD5 | 0.235 | SR-HSE | 0.104 |
| SR-MMP | 0.007 | SR-p53 | 0.067 |
Similar covalent drugs
No similar covalent drugs found for this compound.