Compound information
- Natural Products
- ZC1872088
- Molecular Formula
- C18H18F2N4O2
- Molecular Weight
- 360.139782256 g/mol
- Structure
-
- IUPAC Name
- N1,N4-bis(4-fluorophenyl)piperazine-1,4-dicarboxamide
- InChI
- InChI=1S/C18H18F2N4O2/c19-13-1-5-15(6-2-13)21-17(25)23-9-11-24(12-10-23)18(26)22-16-7-3-14(20)4-8-16/h1-8H,9-12H2,(H,21,25)(H,22,26)
- InChI Key
- VSIIBXVLKDNJHW-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(C(=O)Nc2ccc(F)cc2)CC1
- Source
- ZINC000005715373
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 | 3.307 |
| LogS | -4.529 | LogD | 3.209 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.995 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.969 | Caco-2 | -4.943 |
| MDCK | -5.595 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 84.475 |
| VD | 0.91 | Fu | 1.429 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.026 | CYP1A2 substrate | 0.692 |
| CYP2A6 substrate | 0.509 | CYP2B6 substrate | 0.526 |
| CYP2C19 inhibitor | 0.655 | CYP2C19 substrate | 0.79 |
| CYP2C8 substrate | 0.902 | CYP2C9 inhibitor | 0.475 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.241 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.922 |
| CYP3A4 inhibitor | 0.164 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.586 | CL | 4.061 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.951 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.157 |
| FDAMDD | 0.512 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.972 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.3 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.087 | IGC50 | 2.858 |
| LC50FM | -10.47 | LC50DM | -5.698 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.395 | NR-AR-LBD | 0.217 |
| NR-AhR | 0.937 | NR-Aromatase | 0.054 |
| NR-ER | 0.605 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.361 | SR-ARE | 0.886 |
| SR-ATAD5 | 0.542 | SR-HSE | 0.12 |
| SR-MMP | 0.774 | SR-p53 | 0.648 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.