Compound information
- Natural Products
- ZC2145699
- Molecular Formula
- C19H23N3O3
- Molecular Weight
- 341.173941596 g/mol
- Structure
-
- IUPAC Name
- 4-ethoxy-N-[4-(3-pyridyloxy)phenyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O3/c1-2-24-16-9-12-22(13-10-16)19(23)21-15-5-7-17(8-6-15)25-18-4-3-11-20-14-18/h3-8,11,14,16H,2,9-10,12-13H2,1H3,(H,21,23)
- InChI Key
- NZXHMEUOWQTJJT-UHFFFAOYSA-N
- SMILES
- CCOC1CCN(C(=O)Nc2ccc(Oc3cccnc3)cc2)CC1
- Source
- ZINC000299786847
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 63.69 Å2 | LogP | 2.972 |
| LogS | -3.861 | LogD | 2.759 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.073 | Pgp substrate | 0.104 |
| HIA | 0.964 | F20 % | 0.956 |
| F30 % | 0.185 | Caco-2 | -4.913 |
| MDCK | -5.631 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.073 | PPB | 34.3 |
| VD | 0.691 | Fu | 0.708 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.172 | CYP1A2 substrate | 0.666 |
| CYP2A6 substrate | 0.538 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.852 | CYP2C19 substrate | 0.753 |
| CYP2C8 substrate | 0.658 | CYP2C9 inhibitor | 0.773 |
| CYP2C9 substrate | 0.363 | CYP2D6 inhibitor | 0.156 |
| CYP2D6 substrate | 0.797 | CYP2E1 substrate | 0.609 |
| CYP3A4 inhibitor | 0.072 | CYP3A4 substrate | 0.974 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.638 | CL | 8.858 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.547 | Hepatotoxicity | 0.908 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.256 |
| FDAMDD | 0.412 | Skin Sensitization | 0.975 |
| Carcinogenicity | 0.717 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.78 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.928 | IGC50 | 3.048 |
| LC50FM | 0.365 | LC50DM | -0.34 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.212 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.823 | NR-Aromatase | 0.909 |
| NR-ER | 0.696 | NR-ER-LBD | 0.35 |
| NR-PPAR-gamma | 0.264 | SR-ARE | 0.861 |
| SR-ATAD5 | 0.623 | SR-HSE | 0.298 |
| SR-MMP | 0.633 | SR-p53 | 0.589 |
Similar covalent drugs
No similar covalent drugs found for this compound.