Compound information
- Natural Products
- ZC1968848
- Molecular Formula
- C20H24N4O4
- Molecular Weight
- 384.179755248 g/mol
- Structure
-
- IUPAC Name
- N1,N4-bis(4-methoxyphenyl)piperazine-1,4-dicarboxamide
- InChI
- InChI=1S/C20H24N4O4/c1-27-17-7-3-15(4-8-17)21-19(25)23-11-13-24(14-12-23)20(26)22-16-5-9-18(28-2)10-6-16/h3-10H,11-14H2,1-2H3,(H,21,25)(H,22,26)
- InChI Key
- BBLNWSVIOAMUCX-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(C(=O)Nc3ccc(OC)cc3)CC2)cc1
- Source
- ZINC000001668706
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 83.14 Å2 | LogP | 2.788 |
| LogS | -4.864 | LogD | 2.837 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.334 | Pgp substrate | 0.997 |
| HIA | 0.916 | F20 % | 0.94 |
| F30 % | 0.071 | Caco-2 | -4.953 |
| MDCK | -5.483 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 80.526 |
| VD | 0.828 | Fu | 1.619 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.607 |
| CYP2A6 substrate | 0.484 | CYP2B6 substrate | 0.558 |
| CYP2C19 inhibitor | 0.533 | CYP2C19 substrate | 0.749 |
| CYP2C8 substrate | 0.818 | CYP2C9 inhibitor | 0.63 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.07 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.89 |
| CYP3A4 inhibitor | 0.394 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.791 | CL | 8.931 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.809 | Hepatotoxicity | 0.955 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.194 |
| FDAMDD | 0.46 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.967 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.419 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.34 | IGC50 | 3.169 |
| LC50FM | -8.227 | LC50DM | -8.782 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.567 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.878 | NR-Aromatase | 0.047 |
| NR-ER | 0.681 | NR-ER-LBD | 0.417 |
| NR-PPAR-gamma | 0.292 | SR-ARE | 0.896 |
| SR-ATAD5 | 0.737 | SR-HSE | 0.103 |
| SR-MMP | 0.561 | SR-p53 | 0.729 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.