Compound information
- Natural Products
- ZC1282064
- Molecular Formula
- C17H19FN4O
- Molecular Weight
- 314.154289448 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(3-fluoro-4-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H19FN4O/c18-15-12-19-7-6-16(15)20-17(23)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,19,20,23)
- InChI Key
- PJUIKVNQYUZLSJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccncc1F)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000124882470
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 1.781 |
| LogS | -2.261 | LogD | 2.254 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.442 | Pgp substrate | 0.786 |
| HIA | 0.94 | F20 % | 0.98 |
| F30 % | 0.891 | Caco-2 | -4.739 |
| MDCK | -4.883 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.544 | PPB | 54.279 |
| VD | 1.304 | Fu | 0.589 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.181 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.852 | CYP2B6 substrate | 0.77 |
| CYP2C19 inhibitor | 0.413 | CYP2C19 substrate | 0.744 |
| CYP2C8 substrate | 0.812 | CYP2C9 inhibitor | 0.629 |
| CYP2C9 substrate | 0.909 | CYP2D6 inhibitor | 0.969 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.9 |
| CYP3A4 inhibitor | 0.078 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.614 | CL | 11.002 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.566 | Hepatotoxicity | 0.573 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.778 |
| FDAMDD | 0.371 | Skin Sensitization | 0.93 |
| Carcinogenicity | 0.041 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.941 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.291 | IGC50 | 2.765 |
| LC50FM | -0.539 | LC50DM | -3.424 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.419 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.756 | NR-Aromatase | 0.021 |
| NR-ER | 0.343 | NR-ER-LBD | 0.276 |
| NR-PPAR-gamma | 0.157 | SR-ARE | 0.802 |
| SR-ATAD5 | 0.343 | SR-HSE | 0.15 |
| SR-MMP | 0.012 | SR-p53 | 0.044 |
Similar covalent drugs
No similar covalent drugs found for this compound.