Compound information
- Natural Products
- ZC2249391
- Molecular Formula
- C20H24N4O2
- Molecular Weight
- 352.189926008 g/mol
- Structure
-
- IUPAC Name
- N1,N4-bis(p-tolyl)piperazine-1,4-dicarboxamide
- InChI
- InChI=1S/C20H24N4O2/c1-15-3-7-17(8-4-15)21-19(25)23-11-13-24(14-12-23)20(26)22-18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3,(H,21,25)(H,22,26)
- InChI Key
- WDTQLUJPEWRMRU-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1
- Source
- ZINC000002526680
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | 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 | 3.634 |
| LogS | -4.959 | LogD | 3.41 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.997 |
| HIA | 0.964 | F20 % | 0.985 |
| F30 % | 0.66 | Caco-2 | -4.859 |
| MDCK | -5.432 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 97.763 |
| VD | 0.745 | Fu | 1.614 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.706 |
| CYP2A6 substrate | 0.54 | CYP2B6 substrate | 0.498 |
| CYP2C19 inhibitor | 0.74 | CYP2C19 substrate | 0.798 |
| CYP2C8 substrate | 0.896 | CYP2C9 inhibitor | 0.606 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.073 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.927 |
| CYP3A4 inhibitor | 0.473 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.805 | CL | 3.649 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.254 | Hepatotoxicity | 0.84 |
| Mutagenicity | 0.039 | Rat Oral Acute Toxicity | 0.136 |
| FDAMDD | 0.586 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.915 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.032 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.228 | IGC50 | 3.179 |
| LC50FM | -2.732 | LC50DM | -7.329 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.348 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.946 | NR-Aromatase | 0.042 |
| NR-ER | 0.586 | NR-ER-LBD | 0.34 |
| NR-PPAR-gamma | 0.329 | SR-ARE | 0.898 |
| SR-ATAD5 | 0.55 | SR-HSE | 0.114 |
| SR-MMP | 0.837 | SR-p53 | 0.625 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.