Compound information
- Natural Products
- ZC2562800
- Molecular Formula
- C17H17Cl2N3O
- Molecular Weight
- 349.074867524 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17Cl2N3O/c18-13-4-3-5-14(12-13)21-8-10-22(11-9-21)17(23)20-16-7-2-1-6-15(16)19/h1-7,12H,8-11H2,(H,20,23)
- InChI Key
- BGFAOCMZEUKCEU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1
- Source
- ZINC000004865825
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.334 |
| LogS | -5.418 | LogD | 4.082 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.949 | Pgp substrate | 0.457 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.978 | Caco-2 | -4.703 |
| MDCK | -4.948 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 98.06 |
| VD | 1.3 | Fu | 2.002 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.717 | CYP1A2 substrate | 0.821 |
| CYP2A6 substrate | 0.679 | CYP2B6 substrate | 0.714 |
| CYP2C19 inhibitor | 0.87 | CYP2C19 substrate | 0.916 |
| CYP2C8 substrate | 0.867 | CYP2C9 inhibitor | 0.312 |
| CYP2C9 substrate | 0.952 | CYP2D6 inhibitor | 0.33 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.983 |
| CYP3A4 inhibitor | 0.402 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.664 | CL | 3.095 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.953 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.455 |
| FDAMDD | 0.405 | Skin Sensitization | 0.723 |
| Carcinogenicity | 0.538 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.482 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.527 | IGC50 | 3.907 |
| LC50FM | 2.234 | LC50DM | -2.785 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.482 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.72 | NR-Aromatase | 0.04 |
| NR-ER | 0.583 | NR-ER-LBD | 0.443 |
| NR-PPAR-gamma | 0.39 | SR-ARE | 0.873 |
| SR-ATAD5 | 0.644 | SR-HSE | 0.162 |
| SR-MMP | 0.201 | SR-p53 | 0.591 |
Similar covalent drugs
No similar covalent drugs found for this compound.