Compound information
- Natural Products
- ZC1231755
- Molecular Formula
- C16H19FN4O
- Molecular Weight
- 302.154289448 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C16H19FN4O/c17-14-1-3-15(4-2-14)19-16(22)21-8-5-13(6-9-21)11-20-10-7-18-12-20/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,19,22)
- InChI Key
- WOUCFFIEPXYTGR-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCC(Cn2ccnc2)CC1
- Source
- ZINC000090470246
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.16 Å2 | LogP | 2.364 |
| LogS | -2.897 | LogD | 2.22 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.475 | Pgp substrate | 0.822 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.98 | Caco-2 | -4.991 |
| MDCK | -5.333 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.198 | PPB | 62.731 |
| VD | 0.921 | Fu | 0.481 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.905 | CYP1A2 substrate | 0.702 |
| CYP2A6 substrate | 0.714 | CYP2B6 substrate | 0.637 |
| CYP2C19 inhibitor | 0.762 | CYP2C19 substrate | 0.756 |
| CYP2C8 substrate | 0.773 | CYP2C9 inhibitor | 0.818 |
| CYP2C9 substrate | 0.848 | CYP2D6 inhibitor | 0.972 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.789 |
| CYP3A4 inhibitor | 0.784 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.515 | CL | 13.603 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.935 | Hepatotoxicity | 0.969 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.141 |
| FDAMDD | 0.575 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.288 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.749 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.875 | IGC50 | 2.755 |
| LC50FM | -6.003 | LC50DM | 1.887 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.21 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.746 | NR-Aromatase | 0.882 |
| NR-ER | 0.291 | NR-ER-LBD | 0.335 |
| NR-PPAR-gamma | 0.273 | SR-ARE | 0.853 |
| SR-ATAD5 | 0.482 | SR-HSE | 0.466 |
| SR-MMP | 0.542 | SR-p53 | 0.154 |
Similar covalent drugs
No similar covalent drugs found for this compound.