Compound information
- Natural Products
- ZC2201837
- Molecular Formula
- C18H18F3N3O2
- Molecular Weight
- 365.135111476 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxy-N-(3-pyridyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C18H18F3N3O2/c19-18(20,21)14-4-1-3-13(11-14)17(26)6-9-24(10-7-17)16(25)23-15-5-2-8-22-12-15/h1-5,8,11-12,26H,6-7,9-10H2,(H,23,25)
- InChI Key
- JUICNYZIGNZLFM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
- Source
- ZINC000299775047
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 65.46 Å2 | LogP | 2.44 |
| LogS | -3.289 | LogD | 2.752 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.949 | Pgp substrate | 0.785 |
| HIA | 0.958 | F20 % | 0.96 |
| F30 % | 0.967 | Caco-2 | -5.264 |
| MDCK | -5.003 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.667 | PPB | 91.853 |
| VD | 1.79 | Fu | 1.784 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.184 | CYP1A2 substrate | 0.687 |
| CYP2A6 substrate | 0.708 | CYP2B6 substrate | 0.695 |
| CYP2C19 inhibitor | 0.897 | CYP2C19 substrate | 0.889 |
| CYP2C8 substrate | 0.598 | CYP2C9 inhibitor | 0.499 |
| CYP2C9 substrate | 0.971 | CYP2D6 inhibitor | 0.828 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.932 |
| CYP3A4 inhibitor | 0.3 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.104 | CL | 6.386 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.344 | Hepatotoxicity | 0.717 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.336 |
| FDAMDD | 0.832 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.071 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.936 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.751 | IGC50 | 2.8 |
| LC50FM | 0.16 | LC50DM | 1.04 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.372 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.784 | NR-Aromatase | 0.867 |
| NR-ER | 0.515 | NR-ER-LBD | 0.37 |
| NR-PPAR-gamma | 0.404 | SR-ARE | 0.799 |
| SR-ATAD5 | 0.409 | SR-HSE | 0.143 |
| SR-MMP | 0.83 | SR-p53 | 0.694 |
Similar covalent drugs
No similar covalent drugs found for this compound.