Compound information
- Natural Products
- ZC1229344
- Molecular Formula
- C17H19FN4O
- Molecular Weight
- 314.154289448 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H19FN4O/c18-15-5-1-2-6-16(15)20-17(23)22-10-8-21(9-11-22)13-14-4-3-7-19-12-14/h1-7,12H,8-11,13H2,(H,20,23)
- InChI Key
- HYEVTWGZZWKOHJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(Cc2cccnc2)CC1
- Source
- ZINC000022327328
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 | 1.611 |
| LogS | -2.06 | LogD | 2.133 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.471 | Pgp substrate | 0.873 |
| HIA | 0.956 | F20 % | 0.983 |
| F30 % | 0.931 | Caco-2 | -4.644 |
| MDCK | -4.883 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.478 | PPB | 59.132 |
| VD | 1.257 | Fu | 0.542 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.093 | CYP1A2 substrate | 0.757 |
| CYP2A6 substrate | 0.855 | CYP2B6 substrate | 0.77 |
| CYP2C19 inhibitor | 0.42 | CYP2C19 substrate | 0.724 |
| CYP2C8 substrate | 0.828 | CYP2C9 inhibitor | 0.496 |
| CYP2C9 substrate | 0.908 | CYP2D6 inhibitor | 0.914 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.91 |
| CYP3A4 inhibitor | 0.109 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.695 | CL | 11.785 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.258 | Hepatotoxicity | 0.714 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.81 |
| FDAMDD | 0.398 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.097 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.899 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.311 | IGC50 | 2.278 |
| LC50FM | 1.013 | LC50DM | -2.971 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.394 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.672 | NR-Aromatase | 0.021 |
| NR-ER | 0.336 | NR-ER-LBD | 0.299 |
| NR-PPAR-gamma | 0.147 | SR-ARE | 0.811 |
| SR-ATAD5 | 0.322 | SR-HSE | 0.163 |
| SR-MMP | 0.011 | SR-p53 | 0.041 |
Similar covalent drugs
No similar covalent drugs found for this compound.