Compound information
- Natural Products
- ZC2580739
- Molecular Formula
- C18H18Cl2N4O2
- Molecular Weight
- 392.080681176 g/mol
- Structure
-
- IUPAC Name
- N1,N4-bis(4-chlorophenyl)piperazine-1,4-dicarboxamide
- InChI
- InChI=1S/C18H18Cl2N4O2/c19-13-1-5-15(6-2-13)21-17(25)23-9-11-24(12-10-23)18(26)22-16-7-3-14(20)4-8-16/h1-8H,9-12H2,(H,21,25)(H,22,26)
- InChI Key
- JFSYDAZOUDHNFR-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
- Source
- ZINC000000943754
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 64.68 Å2 | LogP | 4.046 |
| LogS | -5.52 | LogD | 3.471 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.994 |
| HIA | 0.947 | F20 % | 0.979 |
| F30 % | 0.694 | Caco-2 | -4.945 |
| MDCK | -5.641 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 99.315 |
| VD | 0.676 | Fu | 1.855 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.14 | CYP1A2 substrate | 0.705 |
| CYP2A6 substrate | 0.527 | CYP2B6 substrate | 0.536 |
| CYP2C19 inhibitor | 0.822 | CYP2C19 substrate | 0.832 |
| CYP2C8 substrate | 0.912 | CYP2C9 inhibitor | 0.55 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.378 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.924 |
| CYP3A4 inhibitor | 0.177 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.747 | CL | 2.547 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.905 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.143 |
| FDAMDD | 0.497 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.819 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.213 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.514 | IGC50 | 3.941 |
| LC50FM | -5.261 | LC50DM | -5.505 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.356 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.943 | NR-Aromatase | 0.076 |
| NR-ER | 0.587 | NR-ER-LBD | 0.411 |
| NR-PPAR-gamma | 0.398 | SR-ARE | 0.903 |
| SR-ATAD5 | 0.588 | SR-HSE | 0.158 |
| SR-MMP | 0.95 | SR-p53 | 0.797 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.