Compound information
- Natural Products
- ZC1416585
- Molecular Formula
- C19H25N5O3
- Molecular Weight
- 371.19573966 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[(2-pyrazol-1-ylphenyl)carbamoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C19H25N5O3/c1-19(2,3)27-18(26)23-13-11-22(12-14-23)17(25)21-15-7-4-5-8-16(15)24-10-6-9-20-24/h4-10H,11-14H2,1-3H3,(H,21,25)
- InChI Key
- VIEJQEAFBPNEIG-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccccc2-n2cccn2)CC1
- Source
- ZINC000040121023
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 79.7 Å2 | LogP | 2.662 |
| LogS | -3.612 | LogD | 3.15 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.439 | Pgp substrate | 0.277 |
| HIA | 0.959 | F20 % | 0.962 |
| F30 % | 0.933 | Caco-2 | -4.469 |
| MDCK | -5.209 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.212 | PPB | 79.765 |
| VD | 0.837 | Fu | 0.789 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.282 | CYP1A2 substrate | 0.567 |
| CYP2A6 substrate | 0.525 | CYP2B6 substrate | 0.645 |
| CYP2C19 inhibitor | 0.628 | CYP2C19 substrate | 0.8 |
| CYP2C8 substrate | 0.638 | CYP2C9 inhibitor | 0.621 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.907 | CYP2E1 substrate | 0.765 |
| CYP3A4 inhibitor | 0.125 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.837 | CL | 4.696 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.202 | Hepatotoxicity | 0.928 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.735 |
| FDAMDD | 0.253 | Skin Sensitization | 0.024 |
| Carcinogenicity | 0.879 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.418 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.4 | IGC50 | 2.505 |
| LC50FM | 1.707 | LC50DM | -3.918 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.444 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.758 | NR-Aromatase | 0.036 |
| NR-ER | 0.314 | NR-ER-LBD | 0.406 |
| NR-PPAR-gamma | 0.208 | SR-ARE | 0.838 |
| SR-ATAD5 | 0.426 | SR-HSE | 0.165 |
| SR-MMP | 0.019 | SR-p53 | 0.092 |
Similar covalent drugs
No similar covalent drugs found for this compound.