Compound information
- Natural Products
- ZC2562060
- Molecular Formula
- C17H17Cl2N3O
- Molecular Weight
- 349.074867524 g/mol
- Structure
-
- IUPAC Name
- N,4-bis(4-chlorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17Cl2N3O/c18-13-1-5-15(6-2-13)20-17(23)22-11-9-21(10-12-22)16-7-3-14(19)4-8-16/h1-8H,9-12H2,(H,20,23)
- InChI Key
- HFGZBUIOJHPISS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1
- Source
- ZINC000000759463
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 | 4.399 |
| LogS | -5.558 | LogD | 4.009 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.558 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.966 | Caco-2 | -4.937 |
| MDCK | -4.861 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 97.779 |
| VD | 1.241 | Fu | 2.085 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.569 | CYP1A2 substrate | 0.778 |
| CYP2A6 substrate | 0.596 | CYP2B6 substrate | 0.563 |
| CYP2C19 inhibitor | 0.792 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.914 | CYP2C9 inhibitor | 0.521 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.591 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.936 |
| CYP3A4 inhibitor | 0.199 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.507 | CL | 4.416 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.968 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.372 |
| FDAMDD | 0.518 | Skin Sensitization | 0.699 |
| Carcinogenicity | 0.853 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.402 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.991 | IGC50 | 4.377 |
| LC50FM | -0.795 | LC50DM | -3.162 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.439 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.867 | NR-Aromatase | 0.099 |
| NR-ER | 0.662 | NR-ER-LBD | 0.51 |
| NR-PPAR-gamma | 0.41 | SR-ARE | 0.892 |
| SR-ATAD5 | 0.714 | SR-HSE | 0.203 |
| SR-MMP | 0.78 | SR-p53 | 0.783 |
Similar covalent drugs
No similar covalent drugs found for this compound.