Compound information
- Natural Products
- ZC844927
- Molecular Formula
- C14H26N2O4
- Molecular Weight
- 286.189257312 g/mol
- Structure
-
- IUPAC Name
- ditert-butyl piperazine-1,4-dicarboxylate
- InChI
- InChI=1S/C14H26N2O4/c1-13(2,3)19-11(17)15-7-9-16(10-8-15)12(18)20-14(4,5)6/h7-10H2,1-6H3
- InChI Key
- YROXEBCFDJQGOH-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
- Source
- ZINC000000357874
Warheads
- Carbamate
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 59.08 Å2 | LogP | 2.828 |
| LogS | -2.914 | LogD | 3.381 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.009 |
| HIA | 0.952 | F20 % | 0.059 |
| F30 % | 0.862 | Caco-2 | -4.418 |
| MDCK | -4.762 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.935 | PPB | 69.175 |
| VD | 1.738 | Fu | 0.678 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.04 | CYP1A2 substrate | 0.335 |
| CYP2A6 substrate | 0.516 | CYP2B6 substrate | 0.506 |
| CYP2C19 inhibitor | 0.536 | CYP2C19 substrate | 0.468 |
| CYP2C8 substrate | 0.386 | CYP2C9 inhibitor | 0.075 |
| CYP2C9 substrate | 0.632 | CYP2D6 inhibitor | 0.334 |
| CYP2D6 substrate | 0.315 | CYP2E1 substrate | 0.79 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.667 | CL | 5.073 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.072 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.851 | Rat Oral Acute Toxicity | 0.05 |
| FDAMDD | 0.056 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.979 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.036 | Respiratory Toxicity | 0.17 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.371 | IGC50 | 2.32 |
| LC50FM | 2.47 | LC50DM | 2.936 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.319 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.004 | NR-Aromatase | 0.027 |
| NR-ER | 0.259 | NR-ER-LBD | 0.473 |
| NR-PPAR-gamma | 0.131 | SR-ARE | 0.663 |
| SR-ATAD5 | 0.244 | SR-HSE | 0.121 |
| SR-MMP | 0.004 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.