Compound information
- Natural Products
- ZC2241594
- Molecular Formula
- C20H24N4O2
- Molecular Weight
- 352.189926008 g/mol
- Structure
-
- IUPAC Name
- N1,N4-bis(o-tolyl)piperazine-1,4-dicarboxamide
- InChI
- InChI=1S/C20H24N4O2/c1-15-7-3-5-9-17(15)21-19(25)23-11-13-24(14-12-23)20(26)22-18-10-6-4-8-16(18)2/h3-10H,11-14H2,1-2H3,(H,21,25)(H,22,26)
- InChI Key
- DJMRNOQXUPSDLZ-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCN(C(=O)Nc2ccccc2C)CC1
- Source
- ZINC000002381285
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 | 3.163 |
| LogS | -4.444 | LogD | 2.976 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.917 | Pgp substrate | 0.994 |
| HIA | 0.956 | F20 % | 0.953 |
| F30 % | 0.398 | Caco-2 | -4.602 |
| MDCK | -5.623 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 95.859 |
| VD | 0.782 | Fu | 1.467 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.032 | CYP1A2 substrate | 0.672 |
| CYP2A6 substrate | 0.587 | CYP2B6 substrate | 0.583 |
| CYP2C19 inhibitor | 0.486 | CYP2C19 substrate | 0.652 |
| CYP2C8 substrate | 0.74 | CYP2C9 inhibitor | 0.376 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.948 | CYP2E1 substrate | 0.902 |
| CYP3A4 inhibitor | 0.336 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.862 | CL | 2.652 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.494 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.411 |
| FDAMDD | 0.194 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.776 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.183 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.093 | IGC50 | 2.78 |
| LC50FM | 0.621 | LC50DM | -4.298 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.387 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.811 | NR-Aromatase | 0.03 |
| NR-ER | 0.491 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.282 | SR-ARE | 0.871 |
| SR-ATAD5 | 0.475 | SR-HSE | 0.143 |
| SR-MMP | 0.107 | SR-p53 | 0.165 |
Similar covalent drugs
No similar covalent drugs found for this compound.