Compound information
- Natural Products
- ZC1704260
- Molecular Formula
- C13H15F3N2O2S
- Molecular Weight
- 320.08063338 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxy-N-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C13H15F3N2O2S/c14-13(15,16)21-11-3-1-9(2-4-11)17-12(20)18-7-5-10(19)6-8-18/h1-4,10,19H,5-8H2,(H,17,20)
- InChI Key
- AFSVJYCRSICGEU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCC(O)CC1
- Source
- ZINC001318799060
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 52.57 Å2 | LogP | 2.944 |
| LogS | -2.801 | LogD | 3.264 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.997 |
| HIA | 0.866 | F20 % | 0.903 |
| F30 % | 0.165 | Caco-2 | -4.847 |
| MDCK | -4.935 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.922 | PPB | 65.628 |
| VD | 0.936 | Fu | 0.68 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.855 | CYP1A2 substrate | 0.622 |
| CYP2A6 substrate | 0.739 | CYP2B6 substrate | 0.641 |
| CYP2C19 inhibitor | 0.717 | CYP2C19 substrate | 0.912 |
| CYP2C8 substrate | 0.698 | CYP2C9 inhibitor | 0.503 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.94 | CYP2E1 substrate | 0.966 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.247 | CL | 9.011 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.984 | Hepatotoxicity | 0.878 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.181 |
| FDAMDD | 0.526 | Skin Sensitization | 0.956 |
| Carcinogenicity | 0.036 | Eye Corrosion | 0.078 |
| Eye Irritation | 0.051 | Respiratory Toxicity | 0.902 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.189 | IGC50 | 2.209 |
| LC50FM | 1.161 | LC50DM | 2.815 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.376 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.409 | NR-Aromatase | 0.207 |
| NR-ER | 0.31 | NR-ER-LBD | 0.371 |
| NR-PPAR-gamma | 0.364 | SR-ARE | 0.348 |
| SR-ATAD5 | 0.425 | SR-HSE | 0.217 |
| SR-MMP | 0.35 | SR-p53 | 0.737 |
Similar covalent drugs
No similar covalent drugs found for this compound.