Compound information
- Natural Products
- ZC1720404
- Molecular Formula
- C18H21N3O
- Molecular Weight
- 295.168462292 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C18H21N3O/c22-18(19-17-9-5-2-6-10-17)21-13-11-20(12-14-21)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,19,22)
- InChI Key
- KPXKZXWDRQMAJJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019372067
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 2.795 |
| LogS | -3.22 | LogD | 3.334 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.314 | Pgp substrate | 0.829 |
| HIA | 0.939 | F20 % | 0.984 |
| F30 % | 0.756 | Caco-2 | -4.737 |
| MDCK | -4.887 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.424 | PPB | 79.507 |
| VD | 1.238 | Fu | 0.994 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.078 | CYP1A2 substrate | 0.713 |
| CYP2A6 substrate | 0.82 | CYP2B6 substrate | 0.739 |
| CYP2C19 inhibitor | 0.924 | CYP2C19 substrate | 0.73 |
| CYP2C8 substrate | 0.728 | CYP2C9 inhibitor | 0.653 |
| CYP2C9 substrate | 0.666 | CYP2D6 inhibitor | 0.918 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.885 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.696 | CL | 10.543 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.861 | Hepatotoxicity | 0.176 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.741 |
| FDAMDD | 0.251 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.035 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.018 | Respiratory Toxicity | 0.936 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.43 | IGC50 | 3.943 |
| LC50FM | 3.534 | LC50DM | -1.121 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.444 | NR-AR-LBD | 0.172 |
| NR-AhR | 0.556 | NR-Aromatase | 0.018 |
| NR-ER | 0.349 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.166 | SR-ARE | 0.827 |
| SR-ATAD5 | 0.393 | SR-HSE | 0.132 |
| SR-MMP | 0.019 | SR-p53 | 0.044 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.