Compound information
- Natural Products
- ZC1413012
- Molecular Formula
- C19H24N4O3
- Molecular Weight
- 356.184840628 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(4-pyrazol-1-ylbenzoyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C19H24N4O3/c1-19(2,3)26-18(25)22-13-11-21(12-14-22)17(24)15-5-7-16(8-6-15)23-10-4-9-20-23/h4-10H,11-14H2,1-3H3
- InChI Key
- XOKUXKKGBIHWCV-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1
- Source
- ZINC000014853047
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 67.67 Å2 | LogP | 1.875 |
| LogS | -2.809 | LogD | 2.904 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.257 | Pgp substrate | 0.064 |
| HIA | 0.967 | F20 % | 0.463 |
| F30 % | 0.928 | Caco-2 | -4.523 |
| MDCK | -4.825 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.031 | PPB | 71.057 |
| VD | 0.906 | Fu | 0.626 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.187 | CYP1A2 substrate | 0.505 |
| CYP2A6 substrate | 0.51 | CYP2B6 substrate | 0.69 |
| CYP2C19 inhibitor | 0.639 | CYP2C19 substrate | 0.82 |
| CYP2C8 substrate | 0.579 | CYP2C9 inhibitor | 0.581 |
| CYP2C9 substrate | 0.979 | CYP2D6 inhibitor | 0.057 |
| CYP2D6 substrate | 0.878 | CYP2E1 substrate | 0.645 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.611 | CL | 1.633 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.923 |
| Mutagenicity | 0.031 | Rat Oral Acute Toxicity | 0.594 |
| FDAMDD | 0.213 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.309 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.022 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.876 | IGC50 | 2.667 |
| LC50FM | -3.026 | LC50DM | -3.165 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.529 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.604 | NR-Aromatase | 0.063 |
| NR-ER | 0.602 | NR-ER-LBD | 0.615 |
| NR-PPAR-gamma | 0.162 | SR-ARE | 0.829 |
| SR-ATAD5 | 0.47 | SR-HSE | 0.201 |
| SR-MMP | 0.012 | SR-p53 | 0.054 |
Similar covalent drugs
No similar covalent drugs found for this compound.