Compound information
- Natural Products
- ZC2119961
- Molecular Formula
- C17H18ClN3O
- Molecular Weight
- 315.113839876 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18ClN3O/c18-15-8-4-5-9-16(15)19-17(22)21-12-10-20(11-13-21)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,19,22)
- InChI Key
- NQSLWKOURQXKQL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCN(c2ccccc2)CC1
- Source
- ZINC000000275079
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 | 3.742 |
| LogS | -4.564 | LogD | 3.563 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.649 | Pgp substrate | 0.204 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.948 | Caco-2 | -4.702 |
| MDCK | -4.811 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 96.703 |
| VD | 1.274 | Fu | 1.786 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.292 | CYP1A2 substrate | 0.687 |
| CYP2A6 substrate | 0.608 | CYP2B6 substrate | 0.631 |
| CYP2C19 inhibitor | 0.819 | CYP2C19 substrate | 0.71 |
| CYP2C8 substrate | 0.666 | CYP2C9 inhibitor | 0.407 |
| CYP2C9 substrate | 0.675 | CYP2D6 inhibitor | 0.14 |
| CYP2D6 substrate | 0.968 | CYP2E1 substrate | 0.946 |
| CYP3A4 inhibitor | 0.07 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.777 | CL | 4.646 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.933 | Hepatotoxicity | 0.844 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.654 |
| FDAMDD | 0.234 | Skin Sensitization | 0.953 |
| Carcinogenicity | 0.521 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.026 | Respiratory Toxicity | 0.646 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.165 | IGC50 | 3.855 |
| LC50FM | 2.357 | LC50DM | -3.703 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.469 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.729 | NR-Aromatase | 0.028 |
| NR-ER | 0.633 | NR-ER-LBD | 0.428 |
| NR-PPAR-gamma | 0.335 | SR-ARE | 0.87 |
| SR-ATAD5 | 0.614 | SR-HSE | 0.167 |
| SR-MMP | 0.153 | SR-p53 | 0.407 |
Similar covalent drugs
No similar covalent drugs found for this compound.