Compound information
- Natural Products
- ZC992227
- Molecular Formula
- C18H22N4O2
- Molecular Weight
- 326.174275944 g/mol
- Structure
-
- IUPAC Name
- 4-(2-phenoxyethyl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H22N4O2/c23-18(20-16-5-4-8-19-15-16)22-11-9-21(10-12-22)13-14-24-17-6-2-1-3-7-17/h1-8,15H,9-14H2,(H,20,23)
- InChI Key
- YINOKCWAIJYFBY-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(CCOc2ccccc2)CC1
- Source
- ZINC000023653698
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 1.91 |
| LogS | -2.333 | LogD | 2.362 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.074 | Pgp substrate | 0.81 |
| HIA | 0.922 | F20 % | 0.97 |
| F30 % | 0.146 | Caco-2 | -4.869 |
| MDCK | -4.938 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.391 | PPB | 56.511 |
| VD | 1.154 | Fu | 0.67 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.408 | CYP1A2 substrate | 0.633 |
| CYP2A6 substrate | 0.689 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.406 | CYP2C19 substrate | 0.68 |
| CYP2C8 substrate | 0.602 | CYP2C9 inhibitor | 0.126 |
| CYP2C9 substrate | 0.205 | CYP2D6 inhibitor | 0.743 |
| CYP2D6 substrate | 0.964 | CYP2E1 substrate | 0.968 |
| CYP3A4 inhibitor | 0.099 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.656 | CL | 10.012 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.477 | Hepatotoxicity | 0.127 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.772 |
| FDAMDD | 0.235 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.03 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.901 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.173 | IGC50 | 2.795 |
| LC50FM | 2.278 | LC50DM | -2.894 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.366 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.773 | NR-Aromatase | 0.018 |
| NR-ER | 0.371 | NR-ER-LBD | 0.332 |
| NR-PPAR-gamma | 0.153 | SR-ARE | 0.846 |
| SR-ATAD5 | 0.401 | SR-HSE | 0.189 |
| SR-MMP | 0.017 | SR-p53 | 0.056 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.