Compound information
- Natural Products
- ZC1248986
- Molecular Formula
- C17H19FN4O
- Molecular Weight
- 314.154289448 g/mol
- Structure
-
- IUPAC Name
- 4-[(2-fluorophenyl)methyl]-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H19FN4O/c18-16-6-2-1-4-14(16)13-21-8-10-22(11-9-21)17(23)20-15-5-3-7-19-12-15/h1-7,12H,8-11,13H2,(H,20,23)
- InChI Key
- ANQNLZYWJASTJL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(Cc2ccccc2F)CC1
- Source
- ZINC000024535555
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 | 1.995 |
| LogS | -2.258 | LogD | 2.424 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.501 | Pgp substrate | 0.737 |
| HIA | 0.965 | F20 % | 0.987 |
| F30 % | 0.941 | Caco-2 | -4.839 |
| MDCK | -4.984 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.5 | PPB | 60.168 |
| VD | 1.187 | Fu | 0.657 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.295 | CYP1A2 substrate | 0.752 |
| CYP2A6 substrate | 0.828 | CYP2B6 substrate | 0.723 |
| CYP2C19 inhibitor | 0.786 | CYP2C19 substrate | 0.773 |
| CYP2C8 substrate | 0.808 | CYP2C9 inhibitor | 0.403 |
| CYP2C9 substrate | 0.965 | CYP2D6 inhibitor | 0.928 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.946 |
| CYP3A4 inhibitor | 0.05 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.588 | CL | 11.466 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.486 | Hepatotoxicity | 0.758 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.792 |
| FDAMDD | 0.389 | Skin Sensitization | 0.971 |
| Carcinogenicity | 0.044 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.915 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.233 | IGC50 | 2.239 |
| LC50FM | 0.929 | LC50DM | -1.787 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.399 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.757 | NR-Aromatase | 0.023 |
| NR-ER | 0.369 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.155 | SR-ARE | 0.797 |
| SR-ATAD5 | 0.335 | SR-HSE | 0.131 |
| SR-MMP | 0.014 | SR-p53 | 0.053 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.