Compound information
- Natural Products
- ZC1684793
- Molecular Formula
- C17H19N3O2
- Molecular Weight
- 297.147726848 g/mol
- Structure
-
- IUPAC Name
- 4-phenoxy-N-(3-pyridyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C17H19N3O2/c21-17(19-14-5-4-10-18-13-14)20-11-8-16(9-12-20)22-15-6-2-1-3-7-15/h1-7,10,13,16H,8-9,11-12H2,(H,19,21)
- InChI Key
- QIHWYJPHNLWNGJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCC(Oc2ccccc2)CC1
- Source
- ZINC000056518107
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.46 Å2 | LogP | 2.597 |
| LogS | -3.095 | LogD | 2.508 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.04 |
| HIA | 0.955 | F20 % | 0.953 |
| F30 % | 0.024 | Caco-2 | -4.675 |
| MDCK | -4.924 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.133 | PPB | 66.957 |
| VD | 0.612 | Fu | 1.1 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.904 | CYP1A2 substrate | 0.605 |
| CYP2A6 substrate | 0.599 | CYP2B6 substrate | 0.682 |
| CYP2C19 inhibitor | 0.905 | CYP2C19 substrate | 0.643 |
| CYP2C8 substrate | 0.558 | CYP2C9 inhibitor | 0.758 |
| CYP2C9 substrate | 0.316 | CYP2D6 inhibitor | 0.428 |
| CYP2D6 substrate | 0.86 | CYP2E1 substrate | 0.799 |
| CYP3A4 inhibitor | 0.437 | CYP3A4 substrate | 0.911 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.781 | CL | 10.188 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.335 | Hepatotoxicity | 0.84 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.11 |
| FDAMDD | 0.206 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.546 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.042 | Respiratory Toxicity | 0.376 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.285 | IGC50 | 3.142 |
| LC50FM | 1.559 | LC50DM | 2.347 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.292 | NR-AR-LBD | 0.174 |
| NR-AhR | 0.825 | NR-Aromatase | 0.128 |
| NR-ER | 0.626 | NR-ER-LBD | 0.357 |
| NR-PPAR-gamma | 0.359 | SR-ARE | 0.857 |
| SR-ATAD5 | 0.613 | SR-HSE | 0.411 |
| SR-MMP | 0.547 | SR-p53 | 0.256 |
Similar covalent drugs
No similar covalent drugs found for this compound.