Compound information
- Natural Products
- ZC625557
- Molecular Formula
- C14H24N4O2
- Molecular Weight
- 280.189926008 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(2-pyrazol-1-ylethyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C14H24N4O2/c1-14(2,3)20-13(19)17-10-7-16(8-11-17)9-12-18-6-4-5-15-18/h4-6H,7-12H2,1-3H3
- InChI Key
- JVJNOKSIPXLAFD-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(CCn2cccn2)CC1
- Source
- ZINC000061968090
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 50.6 Å2 | LogP | 1.066 |
| LogS | -0.075 | LogD | 2.354 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.459 | Pgp substrate | 0.133 |
| HIA | 0.96 | F20 % | 0.965 |
| F30 % | 0.96 | Caco-2 | -4.538 |
| MDCK | -4.781 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 50.635 |
| VD | 1.23 | Fu | 0.008 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.486 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.73 |
| CYP2C19 inhibitor | 0.353 | CYP2C19 substrate | 0.709 |
| CYP2C8 substrate | 0.522 | CYP2C9 inhibitor | 0.01 |
| CYP2C9 substrate | 0.583 | CYP2D6 inhibitor | 0.073 |
| CYP2D6 substrate | 0.893 | CYP2E1 substrate | 0.705 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.972 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.638 | CL | 5.126 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.082 | Hepatotoxicity | 0.972 |
| Mutagenicity | 0.516 | Rat Oral Acute Toxicity | 0.752 |
| FDAMDD | 0.159 | Skin Sensitization | 0.37 |
| Carcinogenicity | 0.112 | Eye Corrosion | 0.019 |
| Eye Irritation | 0.12 | Respiratory Toxicity | 0.919 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.373 | IGC50 | 2.073 |
| LC50FM | 2.36 | LC50DM | 0.789 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.443 | NR-AR-LBD | 0.228 |
| NR-AhR | 0.122 | NR-Aromatase | 0.016 |
| NR-ER | 0.234 | NR-ER-LBD | 0.336 |
| NR-PPAR-gamma | 0.107 | SR-ARE | 0.407 |
| SR-ATAD5 | 0.29 | SR-HSE | 0.109 |
| SR-MMP | 0.008 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.