Compound information
- Natural Products
- ZC210503
- Molecular Formula
- C18H28N4O2
- Molecular Weight
- 332.221226136 g/mol
- Structure
-
- IUPAC Name
- (4-benzylpiperazin-1-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
- InChI
- InChI=1S/C18H28N4O2/c23-15-14-19-6-10-21(11-7-19)18(24)22-12-8-20(9-13-22)16-17-4-2-1-3-5-17/h1-5,23H,6-16H2
- InChI Key
- HPBKVFLSNDRJFO-UHFFFAOYSA-N
- SMILES
- O=C(N1CCN(CCO)CC1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000242974755
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.26 Å2 | LogP | 0.658 |
| LogS | -1.196 | LogD | 0.924 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.999 |
| HIA | 0.881 | F20 % | 0.028 |
| F30 % | 0.003 | Caco-2 | -4.767 |
| MDCK | -4.939 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 46.179 |
| VD | 0.815 | Fu | 0.175 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.634 |
| CYP2A6 substrate | 0.81 | CYP2B6 substrate | 0.82 |
| CYP2C19 inhibitor | 0.092 | CYP2C19 substrate | 0.718 |
| CYP2C8 substrate | 0.565 | CYP2C9 inhibitor | 0.017 |
| CYP2C9 substrate | 0.119 | CYP2D6 inhibitor | 0.162 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.399 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.418 | CL | 4.6 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.284 |
| Mutagenicity | 0.085 | Rat Oral Acute Toxicity | 0.572 |
| FDAMDD | 0.209 | Skin Sensitization | 0.867 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.021 |
| Eye Irritation | 0.502 | Respiratory Toxicity | 0.914 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.223 | IGC50 | 1.887 |
| LC50FM | -2.708 | LC50DM | -6.817 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.568 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.044 | NR-Aromatase | 0.009 |
| NR-ER | 0.205 | NR-ER-LBD | 0.277 |
| NR-PPAR-gamma | 0.061 | SR-ARE | 0.231 |
| SR-ATAD5 | 0.273 | SR-HSE | 0.134 |
| SR-MMP | 0.009 | SR-p53 | 0.083 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.