Compound information
- Natural Products
- ZC2120659
- Molecular Formula
- C17H18ClN3O
- Molecular Weight
- 315.113839876 g/mol
- Structure
-
- IUPAC Name
- 4-(2-chlorophenyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18ClN3O/c18-15-8-4-5-9-16(15)20-10-12-21(13-11-20)17(22)19-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,19,22)
- InChI Key
- QOWBEBHCERXKOY-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2ccccc2Cl)CC1
- Source
- ZINC000004749455
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 | 3.748 |
| LogS | -4.647 | LogD | 3.688 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.463 | Pgp substrate | 0.216 |
| HIA | 0.966 | F20 % | 0.995 |
| F30 % | 0.949 | Caco-2 | -4.756 |
| MDCK | -4.633 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.013 | PPB | 96.017 |
| VD | 0.914 | Fu | 1.774 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.778 | CYP1A2 substrate | 0.689 |
| CYP2A6 substrate | 0.65 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.923 | CYP2C19 substrate | 0.698 |
| CYP2C8 substrate | 0.709 | CYP2C9 inhibitor | 0.877 |
| CYP2C9 substrate | 0.848 | CYP2D6 inhibitor | 0.298 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.964 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.708 | CL | 5.363 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.962 | Hepatotoxicity | 0.929 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.479 |
| FDAMDD | 0.274 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.636 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.043 | Respiratory Toxicity | 0.633 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.209 | IGC50 | 3.771 |
| LC50FM | 2.403 | LC50DM | -3.281 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.537 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.757 | NR-Aromatase | 0.043 |
| NR-ER | 0.607 | NR-ER-LBD | 0.401 |
| NR-PPAR-gamma | 0.31 | SR-ARE | 0.865 |
| SR-ATAD5 | 0.578 | SR-HSE | 0.177 |
| SR-MMP | 0.284 | SR-p53 | 0.426 |
Similar covalent drugs
No similar covalent drugs found for this compound.