Compound information
- Natural Products
- ZC792652
- Molecular Formula
- C14H23N3O3
- Molecular Weight
- 281.173941596 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[(5-methylisoxazol-4-yl)methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C14H23N3O3/c1-11-12(9-15-20-11)10-16-5-7-17(8-6-16)13(18)19-14(2,3)4/h9H,5-8,10H2,1-4H3
- InChI Key
- GFKARVLNLGJDOO-UHFFFAOYSA-N
- SMILES
- Cc1oncc1CN1CCN(C(=O)OC(C)(C)C)CC1
- Source
- ZINC000085346220
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 58.81 Å2 | LogP | 1.296 |
| LogS | -1.23 | LogD | 2.878 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.774 | Pgp substrate | 0.157 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.969 | Caco-2 | -4.546 |
| MDCK | -4.701 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 81.878 |
| VD | 1.755 | Fu | 0.345 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.019 | CYP1A2 substrate | 0.52 |
| CYP2A6 substrate | 0.853 | CYP2B6 substrate | 0.735 |
| CYP2C19 inhibitor | 0.8 | CYP2C19 substrate | 0.735 |
| CYP2C8 substrate | 0.533 | CYP2C9 inhibitor | 0.029 |
| CYP2C9 substrate | 0.609 | CYP2D6 inhibitor | 0.413 |
| CYP2D6 substrate | 0.938 | CYP2E1 substrate | 0.483 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.603 | CL | 6.259 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.896 | Hepatotoxicity | 0.856 |
| Mutagenicity | 0.287 | Rat Oral Acute Toxicity | 0.811 |
| FDAMDD | 0.136 | Skin Sensitization | 0.556 |
| Carcinogenicity | 0.84 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.969 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.498 | IGC50 | 2.389 |
| LC50FM | 2.715 | LC50DM | 0.862 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.456 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.087 | NR-Aromatase | 0.018 |
| NR-ER | 0.247 | NR-ER-LBD | 0.361 |
| NR-PPAR-gamma | 0.116 | SR-ARE | 0.752 |
| SR-ATAD5 | 0.295 | SR-HSE | 0.075 |
| SR-MMP | 0.008 | SR-p53 | 0.028 |
Similar covalent drugs
No similar covalent drugs found for this compound.