Compound information
- Natural Products
- ZC1276448
- Molecular Formula
- C17H19FN4O
- Molecular Weight
- 314.154289448 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluorophenyl)-4-(4-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H19FN4O/c18-15-1-3-16(4-2-15)20-17(23)22-11-9-21(10-12-22)13-14-5-7-19-8-6-14/h1-8H,9-13H2,(H,20,23)
- InChI Key
- ZPOLNNXPPFUAFI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000012552016
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 | 1.807 |
| LogS | -2.757 | LogD | 2.34 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.913 |
| HIA | 0.969 | F20 % | 0.995 |
| F30 % | 0.983 | Caco-2 | -4.773 |
| MDCK | -4.937 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.448 | PPB | 51.489 |
| VD | 1.244 | Fu | 0.365 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.352 | CYP1A2 substrate | 0.77 |
| CYP2A6 substrate | 0.772 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.898 | CYP2C19 substrate | 0.848 |
| CYP2C8 substrate | 0.894 | CYP2C9 inhibitor | 0.942 |
| CYP2C9 substrate | 0.984 | CYP2D6 inhibitor | 0.994 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.888 |
| CYP3A4 inhibitor | 0.085 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.363 | CL | 11.63 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.832 | Hepatotoxicity | 0.934 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.879 |
| FDAMDD | 0.496 | Skin Sensitization | 0.963 |
| Carcinogenicity | 0.092 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.547 | IGC50 | 2.334 |
| LC50FM | -1.756 | LC50DM | -2.773 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.377 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.798 | NR-Aromatase | 0.058 |
| NR-ER | 0.349 | NR-ER-LBD | 0.326 |
| NR-PPAR-gamma | 0.146 | SR-ARE | 0.862 |
| SR-ATAD5 | 0.346 | SR-HSE | 0.175 |
| SR-MMP | 0.019 | SR-p53 | 0.075 |
Similar covalent drugs
No similar covalent drugs found for this compound.