Compound information
- Natural Products
- ZC2102604
- Molecular Formula
- C17H18ClN3O
- Molecular Weight
- 315.113839876 g/mol
- Structure
-
- IUPAC Name
- 4-(4-chlorophenyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18ClN3O/c18-14-6-8-16(9-7-14)20-10-12-21(13-11-20)17(22)19-15-4-2-1-3-5-15/h1-9H,10-13H2,(H,19,22)
- InChI Key
- FPIDEIVDMUBZSS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
- Source
- ZINC000000386707
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.787 |
| LogS | -4.796 | LogD | 3.813 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.974 | Pgp substrate | 0.478 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.957 | Caco-2 | -4.871 |
| MDCK | -4.865 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.011 | PPB | 97.342 |
| VD | 0.758 | Fu | 1.854 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.689 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.613 | CYP2B6 substrate | 0.591 |
| CYP2C19 inhibitor | 0.787 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.789 | CYP2C9 inhibitor | 0.615 |
| CYP2C9 substrate | 0.918 | CYP2D6 inhibitor | 0.441 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.956 |
| CYP3A4 inhibitor | 0.064 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.737 | CL | 4.916 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.963 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.433 |
| FDAMDD | 0.364 | Skin Sensitization | 0.948 |
| Carcinogenicity | 0.807 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.034 | Respiratory Toxicity | 0.584 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.388 | IGC50 | 3.815 |
| LC50FM | 1.183 | LC50DM | -4.047 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.441 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.825 | NR-Aromatase | 0.039 |
| NR-ER | 0.692 | NR-ER-LBD | 0.437 |
| NR-PPAR-gamma | 0.319 | SR-ARE | 0.89 |
| SR-ATAD5 | 0.693 | SR-HSE | 0.165 |
| SR-MMP | 0.343 | SR-p53 | 0.6 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.