Compound information
- Natural Products
- ZC2146867
- Molecular Formula
- C18H20ClN3O
- Molecular Weight
- 329.12948994 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(4-chlorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20ClN3O/c19-16-6-8-17(9-7-16)20-18(23)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,23)
- InChI Key
- RWZZIDHXTFGNLE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019597535
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.554 |
| LogS | -3.868 | LogD | 3.798 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.936 | Pgp substrate | 0.887 |
| HIA | 0.967 | F20 % | 0.989 |
| F30 % | 0.911 | Caco-2 | -4.746 |
| MDCK | -4.878 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.416 | PPB | 94.811 |
| VD | 1.223 | Fu | 1.161 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.115 | CYP1A2 substrate | 0.774 |
| CYP2A6 substrate | 0.834 | CYP2B6 substrate | 0.701 |
| CYP2C19 inhibitor | 0.939 | CYP2C19 substrate | 0.854 |
| CYP2C8 substrate | 0.87 | CYP2C9 inhibitor | 0.711 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.982 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.889 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.321 | CL | 10.358 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.995 | Hepatotoxicity | 0.769 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.801 |
| FDAMDD | 0.356 | Skin Sensitization | 0.939 |
| Carcinogenicity | 0.03 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.882 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.506 | IGC50 | 3.821 |
| LC50FM | 3.311 | LC50DM | -1.629 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.381 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.706 | NR-Aromatase | 0.024 |
| NR-ER | 0.345 | NR-ER-LBD | 0.334 |
| NR-PPAR-gamma | 0.177 | SR-ARE | 0.883 |
| SR-ATAD5 | 0.401 | SR-HSE | 0.14 |
| SR-MMP | 0.086 | SR-p53 | 0.116 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.