Compound information
- Natural Products
- ZC461042
- Molecular Formula
- C14H22N4O3
- Molecular Weight
- 294.169190564 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(4-methylpyrazole-1-carbonyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C14H22N4O3/c1-11-9-15-18(10-11)12(19)16-5-7-17(8-6-16)13(20)21-14(2,3)4/h9-10H,5-8H2,1-4H3
- InChI Key
- HJQWRDQCFRVZTL-UHFFFAOYSA-N
- SMILES
- Cc1cnn(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
- Source
- ZINC000299826434
Warheads
- 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 | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 67.67 Å2 | LogP | 1.946 |
| LogS | -1.4 | LogD | 2.428 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.921 | Pgp substrate | 0.084 |
| HIA | 0.969 | F20 % | 0.016 |
| F30 % | 0.534 | Caco-2 | -4.41 |
| MDCK | -4.98 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.806 | PPB | 69.64 |
| VD | 1.001 | Fu | 0.594 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.532 |
| CYP2A6 substrate | 0.543 | CYP2B6 substrate | 0.596 |
| CYP2C19 inhibitor | 0.388 | CYP2C19 substrate | 0.725 |
| CYP2C8 substrate | 0.505 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 0.954 | CYP2D6 inhibitor | 0.031 |
| CYP2D6 substrate | 0.75 | CYP2E1 substrate | 0.881 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.805 | CL | 5.297 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.956 |
| Mutagenicity | 0.46 | Rat Oral Acute Toxicity | 0.794 |
| FDAMDD | 0.15 | Skin Sensitization | 0.04 |
| Carcinogenicity | 0.998 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.01 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.591 | IGC50 | 2.025 |
| LC50FM | 0.878 | LC50DM | -1.109 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.424 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.041 | NR-Aromatase | 0.026 |
| NR-ER | 0.233 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.126 | SR-ARE | 0.521 |
| SR-ATAD5 | 0.257 | SR-HSE | 0.114 |
| SR-MMP | 0.006 | SR-p53 | 0.016 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.