Compound information
- Natural Products
- ZC3001129
- Molecular Formula
- C20H21F3N2O3
- Molecular Weight
- 394.150427192 g/mol
- Structure
-
- IUPAC Name
- 4-[(S)-hydroxy(phenyl)methyl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C20H21F3N2O3/c21-20(22,23)28-17-9-5-4-8-16(17)24-19(27)25-12-10-15(11-13-25)18(26)14-6-2-1-3-7-14/h1-9,15,18,26H,10-13H2,(H,24,27)/t18-/m1/s1
- InChI Key
- DEBMEJCBEKGVFW-GOSISDBHSA-N
- SMILES
- O=C(Nc1ccccc1OC(F)(F)F)N1CCC([C@H](O)c2ccccc2)CC1
- Source
- ZINC000089826098
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 | 2 |
| Topological Polar Surface Area | 61.8 Å2 | LogP | 4.499 |
| LogS | -4.827 | LogD | 3.818 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.938 |
| HIA | 0.956 | F20 % | 0.986 |
| F30 % | 0.94 | Caco-2 | -5.064 |
| MDCK | -4.81 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.024 | PPB | 95.599 |
| VD | 1.318 | Fu | 2.534 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.345 | CYP1A2 substrate | 0.613 |
| CYP2A6 substrate | 0.897 | CYP2B6 substrate | 0.783 |
| CYP2C19 inhibitor | 0.487 | CYP2C19 substrate | 0.964 |
| CYP2C8 substrate | 0.637 | CYP2C9 inhibitor | 0.059 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.065 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.979 |
| CYP3A4 inhibitor | 0.044 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.213 | CL | 9.929 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.236 | Hepatotoxicity | 0.602 |
| Mutagenicity | 0.088 | Rat Oral Acute Toxicity | 0.042 |
| FDAMDD | 0.732 | Skin Sensitization | 0.512 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.181 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.628 | IGC50 | 3.491 |
| LC50FM | 3.079 | LC50DM | 5.606 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.397 | NR-AR-LBD | 0.19 |
| NR-AhR | 0.788 | NR-Aromatase | 0.433 |
| NR-ER | 0.521 | NR-ER-LBD | 0.477 |
| NR-PPAR-gamma | 0.498 | SR-ARE | 0.522 |
| SR-ATAD5 | 0.438 | SR-HSE | 0.403 |
| SR-MMP | 0.718 | SR-p53 | 0.602 |
Similar covalent drugs
No similar covalent drugs found for this compound.