Compound information
- Natural Products
- ZC3006653
- Molecular Formula
- C20H21F3N2O3
- Molecular Weight
- 394.150427192 g/mol
- Structure
-
- IUPAC Name
- 4-[(R)-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-/m0/s1
- InChI Key
- DEBMEJCBEKGVFW-SFHVURJKSA-N
- SMILES
- O=C(Nc1ccccc1OC(F)(F)F)N1CCC([C@@H](O)c2ccccc2)CC1
- Source
- ZINC000089826096
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 | 4.384 |
| LogS | -3.406 | LogD | 3.823 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.954 |
| HIA | 0.963 | F20 % | 0.988 |
| F30 % | 0.957 | Caco-2 | -4.892 |
| MDCK | -4.787 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 95.976 |
| VD | 1.083 | Fu | 2.303 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.785 | CYP1A2 substrate | 0.588 |
| CYP2A6 substrate | 0.845 | CYP2B6 substrate | 0.764 |
| CYP2C19 inhibitor | 0.452 | CYP2C19 substrate | 0.933 |
| CYP2C8 substrate | 0.631 | CYP2C9 inhibitor | 0.524 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.333 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.979 |
| CYP3A4 inhibitor | 0.287 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.29 | CL | 7.634 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.494 | Hepatotoxicity | 0.492 |
| Mutagenicity | 0.081 | Rat Oral Acute Toxicity | 0.035 |
| FDAMDD | 0.796 | Skin Sensitization | 0.88 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.293 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.418 | IGC50 | 3.676 |
| LC50FM | 2.871 | LC50DM | 5.537 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.375 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.76 | NR-Aromatase | 0.514 |
| NR-ER | 0.363 | NR-ER-LBD | 0.413 |
| NR-PPAR-gamma | 0.354 | SR-ARE | 0.526 |
| SR-ATAD5 | 0.418 | SR-HSE | 0.347 |
| SR-MMP | 0.569 | SR-p53 | 0.479 |
Similar covalent drugs
No similar covalent drugs found for this compound.