Compound information
- Natural Products
- ZC1880782
- Molecular Formula
- C18H18F2N4O2
- Molecular Weight
- 360.139782256 g/mol
- Structure
-
- IUPAC Name
- N1,N4-bis(2-fluorophenyl)piperazine-1,4-dicarboxamide
- InChI
- InChI=1S/C18H18F2N4O2/c19-13-5-1-3-7-15(13)21-17(25)23-9-11-24(12-10-23)18(26)22-16-8-4-2-6-14(16)20/h1-8H,9-12H2,(H,21,25)(H,22,26)
- InChI Key
- LMNMRAMLGYSFJX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(C(=O)Nc2ccccc2F)CC1
- Source
- ZINC000006926961
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 | 3.312 |
| LogS | -4.762 | LogD | 2.838 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.964 | Pgp substrate | 0.994 |
| HIA | 0.96 | F20 % | 0.977 |
| F30 % | 0.54 | Caco-2 | -4.646 |
| MDCK | -5.173 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 93.546 |
| VD | 0.729 | Fu | 1.288 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.053 | CYP1A2 substrate | 0.661 |
| CYP2A6 substrate | 0.556 | CYP2B6 substrate | 0.607 |
| CYP2C19 inhibitor | 0.442 | CYP2C19 substrate | 0.671 |
| CYP2C8 substrate | 0.746 | CYP2C9 inhibitor | 0.616 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.07 |
| CYP2D6 substrate | 0.952 | CYP2E1 substrate | 0.898 |
| CYP3A4 inhibitor | 0.174 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.821 | CL | 2.092 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.688 | Hepatotoxicity | 0.943 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.474 |
| FDAMDD | 0.231 | Skin Sensitization | 0.96 |
| Carcinogenicity | 0.864 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.312 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.062 | IGC50 | 2.821 |
| LC50FM | -3.259 | LC50DM | -5.851 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.458 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.822 | NR-Aromatase | 0.032 |
| NR-ER | 0.512 | NR-ER-LBD | 0.338 |
| NR-PPAR-gamma | 0.298 | SR-ARE | 0.855 |
| SR-ATAD5 | 0.484 | SR-HSE | 0.142 |
| SR-MMP | 0.117 | SR-p53 | 0.151 |
Similar covalent drugs
No similar covalent drugs found for this compound.