Compound information
- Natural Products
- ZC1710725
- Molecular Formula
- C18H20N4O2
- Molecular Weight
- 324.15862588 g/mol
- Structure
-
- IUPAC Name
- N1,N4-diphenylpiperazine-1,4-dicarboxamide
- InChI
- InChI=1S/C18H20N4O2/c23-17(19-15-7-3-1-4-8-15)21-11-13-22(14-12-21)18(24)20-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,23)(H,20,24)
- InChI Key
- ONUDVYZRNCZADU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(C(=O)Nc2ccccc2)CC1
- Source
- ZINC000000039351
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 64.68 Å2 | LogP | 2.583 |
| LogS | -3.858 | LogD | 2.879 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.278 | Pgp substrate | 0.992 |
| HIA | 0.716 | F20 % | 0.972 |
| F30 % | 0.151 | Caco-2 | -4.905 |
| MDCK | -5.781 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.026 | PPB | 89.344 |
| VD | 0.703 | Fu | 1.471 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.131 | CYP1A2 substrate | 0.618 |
| CYP2A6 substrate | 0.636 | CYP2B6 substrate | 0.598 |
| CYP2C19 inhibitor | 0.892 | CYP2C19 substrate | 0.639 |
| CYP2C8 substrate | 0.664 | CYP2C9 inhibitor | 0.811 |
| CYP2C9 substrate | 0.831 | CYP2D6 inhibitor | 0.178 |
| CYP2D6 substrate | 0.898 | CYP2E1 substrate | 0.934 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.943 | CL | 3.779 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.837 | Hepatotoxicity | 0.466 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.266 |
| FDAMDD | 0.137 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.679 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.021 | Respiratory Toxicity | 0.567 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.095 | IGC50 | 3.148 |
| LC50FM | 0.432 | LC50DM | -6.02 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.381 | NR-AR-LBD | 0.17 |
| NR-AhR | 0.914 | NR-Aromatase | 0.033 |
| NR-ER | 0.637 | NR-ER-LBD | 0.353 |
| NR-PPAR-gamma | 0.243 | SR-ARE | 0.877 |
| SR-ATAD5 | 0.558 | SR-HSE | 0.168 |
| SR-MMP | 0.383 | SR-p53 | 0.272 |
Similar covalent drugs
No similar covalent drugs found for this compound.