Compound information
- Natural Products
- ZC1705079
- Molecular Formula
- C17H17F2N3O
- Molecular Weight
- 317.133968604 g/mol
- Structure
-
- IUPAC Name
- N,4-bis(4-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17F2N3O/c18-13-1-5-15(6-2-13)20-17(23)22-11-9-21(10-12-22)16-7-3-14(19)4-8-16/h1-8H,9-12H2,(H,20,23)
- InChI Key
- SPMYMXGPOILGAY-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1
- Source
- ZINC000000152524
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 | 3.523 |
| LogS | -4.332 | LogD | 3.553 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.8 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.983 | Caco-2 | -4.893 |
| MDCK | -4.809 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 95.891 |
| VD | 1.6 | Fu | 1.656 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.065 | CYP1A2 substrate | 0.76 |
| CYP2A6 substrate | 0.543 | CYP2B6 substrate | 0.568 |
| CYP2C19 inhibitor | 0.641 | CYP2C19 substrate | 0.817 |
| CYP2C8 substrate | 0.903 | CYP2C9 inhibitor | 0.491 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.176 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.926 |
| CYP3A4 inhibitor | 0.231 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.327 | CL | 5.679 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.979 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.42 |
| FDAMDD | 0.603 | Skin Sensitization | 0.864 |
| Carcinogenicity | 0.984 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.554 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.6 | IGC50 | 3.554 |
| LC50FM | -5.68 | LC50DM | -4.009 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.42 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.855 | NR-Aromatase | 0.073 |
| NR-ER | 0.697 | NR-ER-LBD | 0.432 |
| NR-PPAR-gamma | 0.349 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.666 | SR-HSE | 0.115 |
| SR-MMP | 0.368 | SR-p53 | 0.587 |
Similar covalent drugs
No similar covalent drugs found for this compound.