Compound information
- Natural Products
- ZC1039002
- Molecular Formula
- C20H26N4O3
- Molecular Weight
- 370.200490692 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[2-(4-pyrazol-1-ylphenyl)acetyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C20H26N4O3/c1-20(2,3)27-19(26)23-13-11-22(12-14-23)18(25)15-16-5-7-17(8-6-16)24-10-4-9-21-24/h4-10H,11-15H2,1-3H3
- InChI Key
- CYZBCZDQPLLCAU-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(-n3cccn3)cc2)CC1
- Source
- ZINC000048234395
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 67.67 Å2 | LogP | 2.097 |
| LogS | -3.111 | LogD | 2.951 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.84 | Pgp substrate | 0.11 |
| HIA | 0.969 | F20 % | 0.983 |
| F30 % | 0.915 | Caco-2 | -4.49 |
| MDCK | -4.944 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.166 | PPB | 62.592 |
| VD | 0.887 | Fu | 0.59 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.106 | CYP1A2 substrate | 0.497 |
| CYP2A6 substrate | 0.548 | CYP2B6 substrate | 0.649 |
| CYP2C19 inhibitor | 0.686 | CYP2C19 substrate | 0.886 |
| CYP2C8 substrate | 0.688 | CYP2C9 inhibitor | 0.745 |
| CYP2C9 substrate | 0.987 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.817 | CYP2E1 substrate | 0.241 |
| CYP3A4 inhibitor | 0.07 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.625 | CL | 5.5 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.897 | Hepatotoxicity | 0.978 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.453 |
| FDAMDD | 0.243 | Skin Sensitization | 0.175 |
| Carcinogenicity | 0.477 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.015 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.54 | IGC50 | 2.744 |
| LC50FM | -3.349 | LC50DM | -2.718 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.479 | NR-AR-LBD | 0.177 |
| NR-AhR | 0.527 | NR-Aromatase | 0.028 |
| NR-ER | 0.347 | NR-ER-LBD | 0.38 |
| NR-PPAR-gamma | 0.149 | SR-ARE | 0.796 |
| SR-ATAD5 | 0.375 | SR-HSE | 0.15 |
| SR-MMP | 0.01 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.