Compound information
- Natural Products
- ZC1710604
- Molecular Formula
- C17H17F2N3O
- Molecular Weight
- 317.133968604 g/mol
- Structure
-
- IUPAC Name
- 4-(2-fluorophenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17F2N3O/c18-13-4-3-5-14(12-13)20-17(23)22-10-8-21(9-11-22)16-7-2-1-6-15(16)19/h1-7,12H,8-11H2,(H,20,23)
- InChI Key
- SHUQKGNGSCOEST-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2ccccc2F)CC1
- Source
- ZINC000000235583
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.653 |
| LogS | -4.513 | LogD | 3.957 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.771 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.984 | Caco-2 | -4.854 |
| MDCK | -4.641 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 98.341 |
| VD | 1.243 | Fu | 1.655 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.344 | CYP1A2 substrate | 0.812 |
| CYP2A6 substrate | 0.672 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.912 | CYP2C19 substrate | 0.902 |
| CYP2C8 substrate | 0.864 | CYP2C9 inhibitor | 0.709 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.404 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.988 |
| CYP3A4 inhibitor | 0.198 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.517 | CL | 5.672 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.987 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.291 |
| FDAMDD | 0.461 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.906 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.61 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.542 | IGC50 | 3.122 |
| LC50FM | -0.698 | LC50DM | -3.201 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.413 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.779 | NR-Aromatase | 0.058 |
| NR-ER | 0.554 | NR-ER-LBD | 0.345 |
| NR-PPAR-gamma | 0.306 | SR-ARE | 0.841 |
| SR-ATAD5 | 0.489 | SR-HSE | 0.115 |
| SR-MMP | 0.153 | SR-p53 | 0.086 |
Similar covalent drugs
No similar covalent drugs found for this compound.