Compound information
- Natural Products
- ZC1883620
- Molecular Formula
- C21H23N5O
- Molecular Weight
- 361.190260356 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(2-pyrazol-1-ylphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C21H23N5O/c27-21(23-19-9-4-5-10-20(19)26-12-6-11-22-26)25-15-13-24(14-16-25)17-18-7-2-1-3-8-18/h1-12H,13-17H2,(H,23,27)
- InChI Key
- MNFKTLKDIOJRBF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1-n1cccn1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000048152223
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 53.4 Å2 | LogP | 3.056 |
| LogS | -3.609 | LogD | 3.031 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.067 | Pgp substrate | 0.47 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.921 | Caco-2 | -4.556 |
| MDCK | -4.945 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.109 | PPB | 71.62 |
| VD | 1.206 | Fu | 1.025 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.433 | CYP1A2 substrate | 0.732 |
| CYP2A6 substrate | 0.655 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.852 | CYP2C19 substrate | 0.519 |
| CYP2C8 substrate | 0.725 | CYP2C9 inhibitor | 0.926 |
| CYP2C9 substrate | 0.61 | CYP2D6 inhibitor | 0.948 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.742 |
| CYP3A4 inhibitor | 0.228 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.605 | CL | 9.599 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.786 | Hepatotoxicity | 0.766 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.732 |
| FDAMDD | 0.171 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.951 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.209 | IGC50 | 3.796 |
| LC50FM | 1.635 | LC50DM | -4.806 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.389 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.762 | NR-Aromatase | 0.03 |
| NR-ER | 0.368 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.238 | SR-ARE | 0.883 |
| SR-ATAD5 | 0.49 | SR-HSE | 0.216 |
| SR-MMP | 0.018 | SR-p53 | 0.086 |
Similar covalent drugs
No similar covalent drugs found for this compound.