Compound information
- Natural Products
- ZC2563372
- Molecular Formula
- C17H17Cl2N3O
- Molecular Weight
- 349.074867524 g/mol
- Structure
-
- IUPAC Name
- 4-(2-chlorophenyl)-N-(4-chlorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17Cl2N3O/c18-13-5-7-14(8-6-13)20-17(23)22-11-9-21(10-12-22)16-4-2-1-3-15(16)19/h1-8H,9-12H2,(H,20,23)
- InChI Key
- HTKDTAJNDHHPPM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1
- Source
- ZINC000001221275
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 | 4.341 |
| LogS | -5.413 | LogD | 4.005 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.959 | Pgp substrate | 0.27 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.961 | Caco-2 | -4.801 |
| MDCK | -4.639 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 98.052 |
| VD | 1.289 | Fu | 2.009 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.508 | CYP1A2 substrate | 0.732 |
| CYP2A6 substrate | 0.629 | CYP2B6 substrate | 0.602 |
| CYP2C19 inhibitor | 0.874 | CYP2C19 substrate | 0.779 |
| CYP2C8 substrate | 0.869 | CYP2C9 inhibitor | 0.813 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.315 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.939 |
| CYP3A4 inhibitor | 0.139 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.484 | CL | 4.718 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.976 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.391 |
| FDAMDD | 0.453 | Skin Sensitization | 0.755 |
| Carcinogenicity | 0.739 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.319 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.717 | IGC50 | 4.105 |
| LC50FM | 0.823 | LC50DM | -2.919 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.527 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.808 | NR-Aromatase | 0.14 |
| NR-ER | 0.599 | NR-ER-LBD | 0.456 |
| NR-PPAR-gamma | 0.357 | SR-ARE | 0.867 |
| SR-ATAD5 | 0.614 | SR-HSE | 0.191 |
| SR-MMP | 0.728 | SR-p53 | 0.731 |
Similar covalent drugs
No similar covalent drugs found for this compound.