Compound information
- Natural Products
- ZC885438
- Molecular Formula
- C16H24N4O3
- Molecular Weight
- 320.184840628 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(6-acetamido-3-pyridyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C16H24N4O3/c1-12(21)18-14-6-5-13(11-17-14)19-7-9-20(10-8-19)15(22)23-16(2,3)4/h5-6,11H,7-10H2,1-4H3,(H,17,18,21)
- InChI Key
- HTYDWVPTCCMOOT-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1
- Source
- ZINC000060360893
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.77 Å2 | LogP | 1.626 |
| LogS | -2.764 | LogD | 2.212 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.128 |
| HIA | 0.954 | F20 % | 0.987 |
| F30 % | 0.946 | Caco-2 | -4.731 |
| MDCK | -5.063 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.716 | PPB | 79.849 |
| VD | 1.324 | Fu | 0.345 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.33 | CYP1A2 substrate | 0.474 |
| CYP2A6 substrate | 0.66 | CYP2B6 substrate | 0.552 |
| CYP2C19 inhibitor | 0.361 | CYP2C19 substrate | 0.754 |
| CYP2C8 substrate | 0.676 | CYP2C9 inhibitor | 0.188 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.932 | CYP2E1 substrate | 0.692 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.606 | CL | 4.997 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.15 | Hepatotoxicity | 0.867 |
| Mutagenicity | 0.074 | Rat Oral Acute Toxicity | 0.307 |
| FDAMDD | 0.349 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.839 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.438 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.087 | IGC50 | 1.992 |
| LC50FM | -1.535 | LC50DM | -4.315 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.585 | NR-AR-LBD | 0.307 |
| NR-AhR | 0.78 | NR-Aromatase | 0.028 |
| NR-ER | 0.404 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.166 | SR-ARE | 0.815 |
| SR-ATAD5 | 0.522 | SR-HSE | 0.125 |
| SR-MMP | 0.026 | SR-p53 | 0.198 |
Similar covalent drugs
No similar covalent drugs found for this compound.