Compound information
- Natural Products
- ZC544289
- Molecular Formula
- C20H25N5O3
- Molecular Weight
- 383.19573966 g/mol
- Structure
-
- IUPAC Name
- [4-(4-benzylpiperazine-1-carbonyl)piperazin-1-yl]-oxazol-4-yl-methanone
- InChI
- InChI=1S/C20H25N5O3/c26-19(18-15-28-16-21-18)23-10-12-25(13-11-23)20(27)24-8-6-22(7-9-24)14-17-4-2-1-3-5-17/h1-5,15-16H,6-14H2
- InChI Key
- FZLTYBOQPYAKBU-UHFFFAOYSA-N
- SMILES
- O=C(c1cocn1)N1CCN(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
- Source
- ZINC000864096955
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 73.13 Å2 | LogP | 0.785 |
| LogS | -2.462 | LogD | 1.175 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.984 |
| HIA | 0.965 | F20 % | 0.002 |
| F30 % | 0.0 | Caco-2 | -4.594 |
| MDCK | -4.868 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.39 | PPB | 45.361 |
| VD | 0.934 | Fu | 0.661 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.582 |
| CYP2A6 substrate | 0.469 | CYP2B6 substrate | 0.723 |
| CYP2C19 inhibitor | 0.504 | CYP2C19 substrate | 0.572 |
| CYP2C8 substrate | 0.589 | CYP2C9 inhibitor | 0.236 |
| CYP2C9 substrate | 0.136 | CYP2D6 inhibitor | 0.36 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.493 |
| CYP3A4 inhibitor | 0.047 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.841 | CL | 2.41 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.855 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.989 |
| FDAMDD | 0.443 | Skin Sensitization | 0.886 |
| Carcinogenicity | 0.53 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.073 | Respiratory Toxicity | 0.877 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.074 | IGC50 | 2.088 |
| LC50FM | -15.764 | LC50DM | -9.845 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.507 | NR-AR-LBD | 0.248 |
| NR-AhR | 0.116 | NR-Aromatase | 0.009 |
| NR-ER | 0.327 | NR-ER-LBD | 0.317 |
| NR-PPAR-gamma | 0.092 | SR-ARE | 0.625 |
| SR-ATAD5 | 0.326 | SR-HSE | 0.191 |
| SR-MMP | 0.007 | SR-p53 | 0.052 |
Similar covalent drugs
No similar covalent drugs found for this compound.