Compound information
- Natural Products
- ZC1752346
- Molecular Formula
- C17H18FN3O2
- Molecular Weight
- 315.138305036 g/mol
- Structure
-
- IUPAC Name
- 4-(4-fluorophenoxy)-N-(3-pyridyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C17H18FN3O2/c18-13-3-5-15(6-4-13)23-16-7-10-21(11-8-16)17(22)20-14-2-1-9-19-12-14/h1-6,9,12,16H,7-8,10-11H2,(H,20,22)
- InChI Key
- UGKJJRKJGUEUAF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCC(Oc2ccc(F)cc2)CC1
- Source
- ZINC000096406788
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 | 54.46 Å2 | LogP | 2.834 |
| LogS | -3.486 | LogD | 2.754 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.229 | Pgp substrate | 0.037 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.455 | Caco-2 | -4.767 |
| MDCK | -5.038 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.13 | PPB | 64.121 |
| VD | 0.713 | Fu | 1.269 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.749 | CYP1A2 substrate | 0.703 |
| CYP2A6 substrate | 0.622 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.821 | CYP2C19 substrate | 0.758 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.63 |
| CYP2C9 substrate | 0.811 | CYP2D6 inhibitor | 0.296 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.878 |
| CYP3A4 inhibitor | 0.71 | CYP3A4 substrate | 0.953 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.425 | CL | 10.962 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.597 | Hepatotoxicity | 0.93 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.081 |
| FDAMDD | 0.324 | Skin Sensitization | 0.959 |
| Carcinogenicity | 0.731 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.216 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.629 | IGC50 | 2.693 |
| LC50FM | -1.93 | LC50DM | 2.123 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.242 | NR-AR-LBD | 0.168 |
| NR-AhR | 0.817 | NR-Aromatase | 0.569 |
| NR-ER | 0.57 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.353 | SR-ARE | 0.85 |
| SR-ATAD5 | 0.585 | SR-HSE | 0.371 |
| SR-MMP | 0.59 | SR-p53 | 0.337 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.