Compound information
- Natural Products
- ZC1106156
- Molecular Formula
- C17H20N4O2
- Molecular Weight
- 312.15862588 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)-4-(2-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H20N4O2/c1-23-15-7-5-14(6-8-15)19-17(22)21-12-10-20(11-13-21)16-4-2-3-9-18-16/h2-9H,10-13H2,1H3,(H,19,22)
- InChI Key
- DGQDIMPZWSLLHJ-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1
- Source
- ZINC000004854491
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 2.545 |
| LogS | -3.929 | LogD | 2.623 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.104 | Pgp substrate | 0.918 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.863 | Caco-2 | -4.754 |
| MDCK | -4.876 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 91.73 |
| VD | 0.738 | Fu | 1.143 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.914 | CYP1A2 substrate | 0.684 |
| CYP2A6 substrate | 0.497 | CYP2B6 substrate | 0.645 |
| CYP2C19 inhibitor | 0.561 | CYP2C19 substrate | 0.729 |
| CYP2C8 substrate | 0.727 | CYP2C9 inhibitor | 0.788 |
| CYP2C9 substrate | 0.963 | CYP2D6 inhibitor | 0.065 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.904 |
| CYP3A4 inhibitor | 0.087 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.706 | CL | 6.093 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.819 | Hepatotoxicity | 0.918 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.739 |
| FDAMDD | 0.388 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.933 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.019 | Respiratory Toxicity | 0.945 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.135 | IGC50 | 3.001 |
| LC50FM | -1.894 | LC50DM | -6.493 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.455 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.806 | NR-Aromatase | 0.033 |
| NR-ER | 0.702 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.243 | SR-ARE | 0.861 |
| SR-ATAD5 | 0.725 | SR-HSE | 0.1 |
| SR-MMP | 0.153 | SR-p53 | 0.523 |
Similar covalent drugs
No similar covalent drugs found for this compound.