Compound information
- Natural Products
- ZC2580131
- Molecular Formula
- C19H20F3N3O2
- Molecular Weight
- 379.15076154 g/mol
- Structure
-
- IUPAC Name
- 4-[(6-hydroxy-3-pyridyl)methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C19H20F3N3O2/c20-19(21,22)15-2-1-3-16(11-15)24-18(27)25-8-6-13(7-9-25)10-14-4-5-17(26)23-12-14/h1-5,11-13H,6-10H2,(H,23,26)(H,24,27)
- InChI Key
- FHJZSTNMKGZQRB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(C(F)(F)F)c1)N1CCC(Cc2ccc(O)nc2)CC1
- Source
- ZINC001772808908
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 65.46 Å2 | LogP | 3.912 |
| LogS | -4.244 | LogD | 4.035 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.096 | Pgp substrate | 0.878 |
| HIA | 0.967 | F20 % | 0.98 |
| F30 % | 0.961 | Caco-2 | -5.134 |
| MDCK | -5.107 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.37 | PPB | 96.4 |
| VD | 1.071 | Fu | 1.613 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.879 | CYP1A2 substrate | 0.743 |
| CYP2A6 substrate | 0.617 | CYP2B6 substrate | 0.616 |
| CYP2C19 inhibitor | 0.934 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.673 | CYP2C9 inhibitor | 0.899 |
| CYP2C9 substrate | 0.126 | CYP2D6 inhibitor | 0.845 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.699 |
| CYP3A4 inhibitor | 0.258 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.46 | CL | 10.784 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.97 | Hepatotoxicity | 0.96 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.053 |
| FDAMDD | 0.62 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.375 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.212 | IGC50 | 3.965 |
| LC50FM | -0.649 | LC50DM | 5.726 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.399 | NR-AR-LBD | 0.228 |
| NR-AhR | 0.622 | NR-Aromatase | 0.858 |
| NR-ER | 0.643 | NR-ER-LBD | 0.493 |
| NR-PPAR-gamma | 0.75 | SR-ARE | 0.861 |
| SR-ATAD5 | 0.417 | SR-HSE | 0.373 |
| SR-MMP | 0.977 | SR-p53 | 0.772 |
Similar covalent drugs
No similar covalent drugs found for this compound.