Compound information
- Natural Products
- ZC3005509
- Molecular Formula
- C20H19F3N2O3
- Molecular Weight
- 392.134777128 g/mol
- Structure
-
- IUPAC Name
- 4-benzoyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C20H19F3N2O3/c21-20(22,23)28-17-8-6-16(7-9-17)24-19(27)25-12-10-15(11-13-25)18(26)14-4-2-1-3-5-14/h1-9,15H,10-13H2,(H,24,27)
- InChI Key
- HMBJRHGKMUOVIH-UHFFFAOYSA-N
- SMILES
- O=C(c1ccccc1)C1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
- Source
- ZINC000043192525
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.64 Å2 | LogP | 4.678 |
| LogS | -5.242 | LogD | 3.742 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.98 |
| HIA | 0.978 | F20 % | 0.994 |
| F30 % | 0.879 | Caco-2 | -4.624 |
| MDCK | -4.416 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.008 | PPB | 96.03 |
| VD | 0.923 | Fu | 2.598 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.096 | CYP1A2 substrate | 0.633 |
| CYP2A6 substrate | 0.731 | CYP2B6 substrate | 0.745 |
| CYP2C19 inhibitor | 0.871 | CYP2C19 substrate | 0.95 |
| CYP2C8 substrate | 0.677 | CYP2C9 inhibitor | 0.703 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.952 |
| CYP3A4 inhibitor | 0.058 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.195 | CL | 5.628 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.656 | Hepatotoxicity | 0.834 |
| Mutagenicity | 0.089 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.764 | Skin Sensitization | 0.921 |
| Carcinogenicity | 0.203 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.072 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.697 | IGC50 | 4.221 |
| LC50FM | 0.29 | LC50DM | 4.251 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.505 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.744 | NR-Aromatase | 0.587 |
| NR-ER | 0.819 | NR-ER-LBD | 0.454 |
| NR-PPAR-gamma | 0.446 | SR-ARE | 0.84 |
| SR-ATAD5 | 0.613 | SR-HSE | 0.272 |
| SR-MMP | 0.471 | SR-p53 | 0.708 |
Similar covalent drugs
No similar covalent drugs found for this compound.