Compound information
- Natural Products
- ZC977513
- Molecular Formula
- C17H26N4O3
- Molecular Weight
- 334.200490692 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[6-(propanoylamino)-3-pyridyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C17H26N4O3/c1-5-15(22)19-14-7-6-13(12-18-14)20-8-10-21(11-9-20)16(23)24-17(2,3)4/h6-7,12H,5,8-11H2,1-4H3,(H,18,19,22)
- InChI Key
- XJVYVDNYRGWWIW-UHFFFAOYSA-N
- SMILES
- CCC(=O)Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1
- Source
- ZINC000069420312
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.77 Å2 | LogP | 2.324 |
| LogS | -3.337 | LogD | 2.747 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.015 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.956 | Caco-2 | -4.674 |
| MDCK | -5.009 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.546 | PPB | 83.227 |
| VD | 1.223 | Fu | 0.503 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.354 | CYP1A2 substrate | 0.448 |
| CYP2A6 substrate | 0.555 | CYP2B6 substrate | 0.592 |
| CYP2C19 inhibitor | 0.565 | CYP2C19 substrate | 0.733 |
| CYP2C8 substrate | 0.634 | CYP2C9 inhibitor | 0.607 |
| CYP2C9 substrate | 0.966 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.521 | CYP2E1 substrate | 0.38 |
| CYP3A4 inhibitor | 0.06 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.796 | CL | 6.731 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.378 | Hepatotoxicity | 0.93 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.464 |
| FDAMDD | 0.397 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.759 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.664 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.049 | IGC50 | 2.197 |
| LC50FM | -1.499 | LC50DM | -3.356 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.577 | NR-AR-LBD | 0.286 |
| NR-AhR | 0.851 | NR-Aromatase | 0.032 |
| NR-ER | 0.456 | NR-ER-LBD | 0.413 |
| NR-PPAR-gamma | 0.195 | SR-ARE | 0.825 |
| SR-ATAD5 | 0.528 | SR-HSE | 0.275 |
| SR-MMP | 0.092 | SR-p53 | 0.541 |
Similar covalent drugs
No similar covalent drugs found for this compound.