Compound information
- Natural Products
- ZC149142
- Molecular Formula
- C15H22N4O4
- Molecular Weight
- 322.164105184 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[2-(1-methylpyrazol-4-yl)-2-oxo-acetyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C15H22N4O4/c1-15(2,3)23-14(22)19-7-5-18(6-8-19)13(21)12(20)11-9-16-17(4)10-11/h9-10H,5-8H2,1-4H3
- InChI Key
- GYAKMKASHQSWKE-UHFFFAOYSA-N
- SMILES
- Cn1cc(C(=O)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cn1
- Source
- ZINC000072233728
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 84.74 Å2 | LogP | 0.468 |
| LogS | -0.685 | LogD | 1.264 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.908 | Pgp substrate | 0.014 |
| HIA | 0.953 | F20 % | 0.121 |
| F30 % | 0.601 | Caco-2 | -4.544 |
| MDCK | -4.784 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.687 | PPB | 69.193 |
| VD | 1.064 | Fu | 0.627 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.028 | CYP1A2 substrate | 0.476 |
| CYP2A6 substrate | 0.39 | CYP2B6 substrate | 0.606 |
| CYP2C19 inhibitor | 0.323 | CYP2C19 substrate | 0.663 |
| CYP2C8 substrate | 0.516 | CYP2C9 inhibitor | 0.041 |
| CYP2C9 substrate | 0.893 | CYP2D6 inhibitor | 0.192 |
| CYP2D6 substrate | 0.506 | CYP2E1 substrate | 0.528 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.695 | CL | 5.396 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.919 |
| Mutagenicity | 0.96 | Rat Oral Acute Toxicity | 0.78 |
| FDAMDD | 0.128 | Skin Sensitization | 0.241 |
| Carcinogenicity | 0.936 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.018 | Respiratory Toxicity | 0.035 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.635 | IGC50 | 1.969 |
| LC50FM | -3.696 | LC50DM | -0.019 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.365 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.155 | NR-Aromatase | 0.019 |
| NR-ER | 0.264 | NR-ER-LBD | 0.353 |
| NR-PPAR-gamma | 0.117 | SR-ARE | 0.24 |
| SR-ATAD5 | 0.287 | SR-HSE | 0.076 |
| SR-MMP | 0.008 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.