Compound information
- Natural Products
- ZC649140
- Molecular Formula
- C13H15N5O2
- Molecular Weight
- 273.12257472 g/mol
- Structure
-
- IUPAC Name
- N-isoxazol-3-yl-4-(2-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C13H15N5O2/c19-13(15-11-4-10-20-16-11)18-8-6-17(7-9-18)12-3-1-2-5-14-12/h1-5,10H,6-9H2,(H,15,16,19)
- InChI Key
- SMUSLEVSRJVBRZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccon1)N1CCN(c2ccccn2)CC1
- Source
- ZINC000095460682
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.5 Å2 | LogP | 1.506 |
| LogS | -3.231 | LogD | 2.018 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.722 |
| HIA | 0.954 | F20 % | 0.995 |
| F30 % | 0.871 | Caco-2 | -4.705 |
| MDCK | -5.191 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.274 | PPB | 68.713 |
| VD | 0.639 | Fu | 0.445 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.893 | CYP1A2 substrate | 0.615 |
| CYP2A6 substrate | 0.476 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.495 | CYP2C19 substrate | 0.674 |
| CYP2C8 substrate | 0.621 | CYP2C9 inhibitor | 0.507 |
| CYP2C9 substrate | 0.399 | CYP2D6 inhibitor | 0.043 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.856 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.874 | CL | 3.488 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.57 | Hepatotoxicity | 0.818 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.812 |
| FDAMDD | 0.493 | Skin Sensitization | 0.846 |
| Carcinogenicity | 0.865 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.982 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.069 | IGC50 | 1.747 |
| LC50FM | -2.356 | LC50DM | -7.093 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.323 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.744 | NR-Aromatase | 0.027 |
| NR-ER | 0.563 | NR-ER-LBD | 0.27 |
| NR-PPAR-gamma | 0.223 | SR-ARE | 0.869 |
| SR-ATAD5 | 0.684 | SR-HSE | 0.104 |
| SR-MMP | 0.018 | SR-p53 | 0.156 |
Similar covalent drugs
No similar covalent drugs found for this compound.