Compound information
- Natural Products
- ZC1817886
- Molecular Formula
- C20H22N2O4
- Molecular Weight
- 354.157957184 g/mol
- Structure
-
- IUPAC Name
- dibenzyl piperazine-1,4-dicarboxylate
- InChI
- InChI=1S/C20H22N2O4/c23-19(25-15-17-7-3-1-4-8-17)21-11-13-22(14-12-21)20(24)26-16-18-9-5-2-6-10-18/h1-10H,11-16H2
- InChI Key
- LNOZWUVZSJIZIM-UHFFFAOYSA-N
- SMILES
- O=C(OCc1ccccc1)N1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000034732628
Warheads
- Carbamate
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 59.08 Å2 | LogP | 3.585 |
| LogS | -4.647 | LogD | 4.003 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.908 | Pgp substrate | 0.018 |
| HIA | 0.981 | F20 % | 0.568 |
| F30 % | 0.068 | Caco-2 | -4.293 |
| MDCK | -4.59 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 95.369 |
| VD | 1.727 | Fu | 1.193 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.413 | CYP1A2 substrate | 0.633 |
| CYP2A6 substrate | 0.48 | CYP2B6 substrate | 0.728 |
| CYP2C19 inhibitor | 0.916 | CYP2C19 substrate | 0.653 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.987 |
| CYP2C9 substrate | 0.921 | CYP2D6 inhibitor | 0.319 |
| CYP2D6 substrate | 0.798 | CYP2E1 substrate | 0.559 |
| CYP3A4 inhibitor | 0.865 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.711 | CL | 3.605 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.895 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.164 | Rat Oral Acute Toxicity | 0.623 |
| FDAMDD | 0.689 | Skin Sensitization | 0.381 |
| Carcinogenicity | 0.836 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.11 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.685 | IGC50 | 4.145 |
| LC50FM | 3.515 | LC50DM | -0.854 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.474 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.074 | NR-Aromatase | 0.024 |
| NR-ER | 0.328 | NR-ER-LBD | 0.403 |
| NR-PPAR-gamma | 0.132 | SR-ARE | 0.651 |
| SR-ATAD5 | 0.324 | SR-HSE | 0.45 |
| SR-MMP | 0.006 | SR-p53 | 0.028 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.