Compound information
- Natural Products
- ZC2873177
- Molecular Formula
- C24H25N3O
- Molecular Weight
- 371.19976242 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N,N-diphenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C24H25N3O/c28-24(26-18-16-25(17-19-26)20-21-10-4-1-5-11-21)27(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15H,16-20H2
- InChI Key
- QGBWUZKOTTYRRA-UHFFFAOYSA-N
- SMILES
- O=C(N1CCN(Cc2ccccc2)CC1)N(c1ccccc1)c1ccccc1
- Source
- ZINC000019682987
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.79 Å2 | LogP | 3.927 |
| LogS | -4.165 | LogD | 4.512 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.748 | Pgp substrate | 0.156 |
| HIA | 0.942 | F20 % | 0.964 |
| F30 % | 0.858 | Caco-2 | -4.582 |
| MDCK | -4.696 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.036 | PPB | 90.528 |
| VD | 1.541 | Fu | 1.797 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.707 |
| CYP2A6 substrate | 0.513 | CYP2B6 substrate | 0.69 |
| CYP2C19 inhibitor | 0.835 | CYP2C19 substrate | 0.647 |
| CYP2C8 substrate | 0.751 | CYP2C9 inhibitor | 0.87 |
| CYP2C9 substrate | 0.305 | CYP2D6 inhibitor | 0.527 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.826 |
| CYP3A4 inhibitor | 0.083 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.672 | CL | 9.15 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.968 | Hepatotoxicity | 0.754 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.712 |
| FDAMDD | 0.089 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.025 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.177 | Respiratory Toxicity | 0.971 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.799 | IGC50 | 4.549 |
| LC50FM | 4.625 | LC50DM | -1.558 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.357 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.13 | NR-Aromatase | 0.036 |
| NR-ER | 0.415 | NR-ER-LBD | 0.43 |
| NR-PPAR-gamma | 0.179 | SR-ARE | 0.847 |
| SR-ATAD5 | 0.407 | SR-HSE | 0.417 |
| SR-MMP | 0.029 | SR-p53 | 0.082 |
Similar covalent drugs
No similar covalent drugs found for this compound.