Compound information
- Natural Products
- ZC1287207
- Molecular Formula
- C17H19FN4O
- Molecular Weight
- 314.154289448 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluorophenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H19FN4O/c18-15-3-5-16(6-4-15)20-17(23)22-10-8-21(9-11-22)13-14-2-1-7-19-12-14/h1-7,12H,8-11,13H2,(H,20,23)
- InChI Key
- FTUYNAMDOVJHID-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(Cc2cccnc2)CC1
- Source
- ZINC000020467114
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 | 1.684 |
| LogS | -2.406 | LogD | 2.274 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.954 | Pgp substrate | 0.886 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.981 | Caco-2 | -4.793 |
| MDCK | -5.008 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.402 | PPB | 60.697 |
| VD | 1.299 | Fu | 0.483 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.089 | CYP1A2 substrate | 0.768 |
| CYP2A6 substrate | 0.824 | CYP2B6 substrate | 0.725 |
| CYP2C19 inhibitor | 0.645 | CYP2C19 substrate | 0.817 |
| CYP2C8 substrate | 0.89 | CYP2C9 inhibitor | 0.727 |
| CYP2C9 substrate | 0.943 | CYP2D6 inhibitor | 0.954 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.886 |
| CYP3A4 inhibitor | 0.071 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.468 | CL | 12.764 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.687 | Hepatotoxicity | 0.888 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.824 |
| FDAMDD | 0.473 | Skin Sensitization | 0.956 |
| Carcinogenicity | 0.15 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.932 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.441 | IGC50 | 2.307 |
| LC50FM | -1.529 | LC50DM | -2.968 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.377 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.785 | NR-Aromatase | 0.029 |
| NR-ER | 0.354 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.151 | SR-ARE | 0.858 |
| SR-ATAD5 | 0.343 | SR-HSE | 0.152 |
| SR-MMP | 0.017 | SR-p53 | 0.065 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.