Compound information
- Natural Products
- ZC1405927
- Molecular Formula
- C20H26N4O3
- Molecular Weight
- 370.200490692 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[4-(pyrazol-1-ylmethyl)benzoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C20H26N4O3/c1-20(2,3)27-19(26)23-13-11-22(12-14-23)18(25)17-7-5-16(6-8-17)15-24-10-4-9-21-24/h4-10H,11-15H2,1-3H3
- InChI Key
- DFYFZVHDYSZIRE-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Cn3cccn3)cc2)CC1
- Source
- ZINC000014245797
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 | 1.794 |
| LogS | -3.136 | LogD | 2.65 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.893 | Pgp substrate | 0.117 |
| HIA | 0.954 | F20 % | 0.132 |
| F30 % | 0.73 | Caco-2 | -4.696 |
| MDCK | -4.797 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.038 | PPB | 56.962 |
| VD | 0.942 | Fu | 0.661 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.099 | CYP1A2 substrate | 0.538 |
| CYP2A6 substrate | 0.599 | CYP2B6 substrate | 0.682 |
| CYP2C19 inhibitor | 0.743 | CYP2C19 substrate | 0.868 |
| CYP2C8 substrate | 0.625 | CYP2C9 inhibitor | 0.8 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.116 |
| CYP2D6 substrate | 0.94 | CYP2E1 substrate | 0.491 |
| CYP3A4 inhibitor | 0.061 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.756 | CL | 3.332 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.036 | Hepatotoxicity | 0.868 |
| Mutagenicity | 0.305 | Rat Oral Acute Toxicity | 0.35 |
| FDAMDD | 0.147 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.441 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.02 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.751 | IGC50 | 2.656 |
| LC50FM | -4.468 | LC50DM | -1.638 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.453 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.576 | NR-Aromatase | 0.042 |
| NR-ER | 0.338 | NR-ER-LBD | 0.459 |
| NR-PPAR-gamma | 0.128 | SR-ARE | 0.577 |
| SR-ATAD5 | 0.307 | SR-HSE | 0.32 |
| SR-MMP | 0.009 | SR-p53 | 0.022 |
Similar covalent drugs
No similar covalent drugs found for this compound.