Compound information
- Natural Products
- ZC1095098
- Molecular Formula
- C17H20N4O2
- Molecular Weight
- 312.15862588 g/mol
- Structure
-
- IUPAC Name
- N-(6-methoxy-2-pyridyl)-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H20N4O2/c1-23-16-9-5-8-15(18-16)19-17(22)21-12-10-20(11-13-21)14-6-3-2-4-7-14/h2-9H,10-13H2,1H3,(H,18,19,22)
- InChI Key
- XMHIAWQPJQZQBH-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)N2CCN(c3ccccc3)CC2)n1
- Source
- ZINC000667336150
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 | 3.023 |
| LogS | -3.807 | LogD | 3.038 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.808 | Pgp substrate | 0.639 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.726 | Caco-2 | -4.748 |
| MDCK | -4.898 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.109 | PPB | 95.554 |
| VD | 0.784 | Fu | 1.476 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.897 | CYP1A2 substrate | 0.737 |
| CYP2A6 substrate | 0.501 | CYP2B6 substrate | 0.723 |
| CYP2C19 inhibitor | 0.893 | CYP2C19 substrate | 0.832 |
| CYP2C8 substrate | 0.671 | CYP2C9 inhibitor | 0.263 |
| CYP2C9 substrate | 0.559 | CYP2D6 inhibitor | 0.15 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.952 |
| CYP3A4 inhibitor | 0.245 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.82 | CL | 5.853 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.918 | Hepatotoxicity | 0.92 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.494 |
| FDAMDD | 0.319 | Skin Sensitization | 0.633 |
| Carcinogenicity | 0.932 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.016 | Respiratory Toxicity | 0.853 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.031 | IGC50 | 3.17 |
| LC50FM | 1.721 | LC50DM | -5.405 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.43 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.898 | NR-Aromatase | 0.027 |
| NR-ER | 0.656 | NR-ER-LBD | 0.284 |
| NR-PPAR-gamma | 0.259 | SR-ARE | 0.861 |
| SR-ATAD5 | 0.687 | SR-HSE | 0.1 |
| SR-MMP | 0.19 | SR-p53 | 0.219 |
Similar covalent drugs
No similar covalent drugs found for this compound.