Compound information
- Natural Products
- ZC2876193
- Molecular Formula
- C19H20F3N3O
- Molecular Weight
- 363.15584692 g/mol
- Structure
-
- IUPAC Name
- 4-(3-pyridylmethyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C19H20F3N3O/c20-19(21,22)16-3-5-17(6-4-16)24-18(26)25-10-7-14(8-11-25)12-15-2-1-9-23-13-15/h1-6,9,13-14H,7-8,10-12H2,(H,24,26)
- InChI Key
- OJXRPNHOXAUZCL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(Cc2cccnc2)CC1
- Source
- ZINC000095457612
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 3.951 |
| LogS | -3.578 | LogD | 3.993 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.701 | Pgp substrate | 0.564 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.983 | Caco-2 | -4.765 |
| MDCK | -4.806 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.083 | PPB | 95.213 |
| VD | 1.135 | Fu | 1.82 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.357 | CYP1A2 substrate | 0.684 |
| CYP2A6 substrate | 0.717 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.937 | CYP2C19 substrate | 0.866 |
| CYP2C8 substrate | 0.725 | CYP2C9 inhibitor | 0.877 |
| CYP2C9 substrate | 0.825 | CYP2D6 inhibitor | 0.594 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.645 |
| CYP3A4 inhibitor | 0.58 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.126 | CL | 10.942 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.963 | Hepatotoxicity | 0.963 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.069 |
| FDAMDD | 0.776 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.562 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.831 | IGC50 | 4.034 |
| LC50FM | -0.407 | LC50DM | 5.143 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.355 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.785 | NR-Aromatase | 0.966 |
| NR-ER | 0.474 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.575 | SR-ARE | 0.781 |
| SR-ATAD5 | 0.438 | SR-HSE | 0.391 |
| SR-MMP | 0.91 | SR-p53 | 0.651 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.