Compound information
- Natural Products
- ZC125176
- Molecular Formula
- C14H26N4O3
- Molecular Weight
- 298.200490692 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(piperazine-1-carbonyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C14H26N4O3/c1-14(2,3)21-13(20)18-10-8-17(9-11-18)12(19)16-6-4-15-5-7-16/h15H,4-11H2,1-3H3
- InChI Key
- RERBITYCANEVPA-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(C(=O)N2CCNCC2)CC1
- Source
- ZINC000143900737
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.12 Å2 | LogP | 0.528 |
| LogS | -0.929 | LogD | 0.463 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.998 |
| HIA | 0.941 | F20 % | 0.001 |
| F30 % | 0.003 | Caco-2 | -4.62 |
| MDCK | -5.748 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.518 | PPB | 21.538 |
| VD | 1.244 | Fu | 0.1 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.523 |
| CYP2A6 substrate | 0.539 | CYP2B6 substrate | 0.552 |
| CYP2C19 inhibitor | 0.162 | CYP2C19 substrate | 0.54 |
| CYP2C8 substrate | 0.477 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 0.147 | CYP2D6 inhibitor | 0.062 |
| CYP2D6 substrate | 0.742 | CYP2E1 substrate | 0.693 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.687 | CL | 4.54 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.878 | Rat Oral Acute Toxicity | 0.943 |
| FDAMDD | 0.3 | Skin Sensitization | 0.014 |
| Carcinogenicity | 0.796 | Eye Corrosion | 0.498 |
| Eye Irritation | 0.236 | Respiratory Toxicity | 0.494 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.484 | IGC50 | 1.604 |
| LC50FM | -1.584 | LC50DM | -3.768 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.5 | NR-AR-LBD | 0.228 |
| NR-AhR | 0.016 | NR-Aromatase | 0.014 |
| NR-ER | 0.28 | NR-ER-LBD | 0.346 |
| NR-PPAR-gamma | 0.097 | SR-ARE | 0.048 |
| SR-ATAD5 | 0.273 | SR-HSE | 0.128 |
| SR-MMP | 0.007 | SR-p53 | 0.039 |
Similar covalent drugs
No similar covalent drugs found for this compound.