Compound information
- Natural Products
- ZC3006771
- Molecular Formula
- C18H17ClF3N3O2
- Molecular Weight
- 399.096139124 g/mol
- Structure
-
- IUPAC Name
- N-(3-chlorophenyl)-4-[[5-(trifluoromethyl)-2-pyridyl]oxy]piperidine-1-carboxamide
- InChI
- InChI=1S/C18H17ClF3N3O2/c19-13-2-1-3-14(10-13)24-17(26)25-8-6-15(7-9-25)27-16-5-4-12(11-23-16)18(20,21)22/h1-5,10-11,15H,6-9H2,(H,24,26)
- InChI Key
- WMOUXEIZGNVMAQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(Cl)c1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
- Source
- ZINC000090607587
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.46 Å2 | LogP | 4.361 |
| LogS | -5.374 | LogD | 4.052 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.886 | Pgp substrate | 0.585 |
| HIA | 0.972 | F20 % | 0.995 |
| F30 % | 0.936 | Caco-2 | -4.657 |
| MDCK | -4.71 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.094 | PPB | 97.584 |
| VD | 0.94 | Fu | 2.098 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.939 | CYP1A2 substrate | 0.758 |
| CYP2A6 substrate | 0.65 | CYP2B6 substrate | 0.66 |
| CYP2C19 inhibitor | 0.978 | CYP2C19 substrate | 0.87 |
| CYP2C8 substrate | 0.586 | CYP2C9 inhibitor | 0.856 |
| CYP2C9 substrate | 0.945 | CYP2D6 inhibitor | 0.388 |
| CYP2D6 substrate | 0.943 | CYP2E1 substrate | 0.706 |
| CYP3A4 inhibitor | 0.273 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.11 | CL | 7.333 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.608 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.094 |
| FDAMDD | 0.749 | Skin Sensitization | 0.281 |
| Carcinogenicity | 0.085 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.362 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.219 | IGC50 | 4.018 |
| LC50FM | -0.976 | LC50DM | 5.358 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.377 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.721 | NR-Aromatase | 0.881 |
| NR-ER | 0.504 | NR-ER-LBD | 0.371 |
| NR-PPAR-gamma | 0.716 | SR-ARE | 0.807 |
| SR-ATAD5 | 0.393 | SR-HSE | 0.258 |
| SR-MMP | 0.865 | SR-p53 | 0.694 |
Similar covalent drugs
No similar covalent drugs found for this compound.