Compound information
- Natural Products
- ZC778479
- Molecular Formula
- C15H20N4O2
- Molecular Weight
- 288.15862588 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(4-cyano-2-pyridyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C15H20N4O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-10-12(11-16)4-5-17-13/h4-5,10H,6-9H2,1-3H3
- InChI Key
- SLBLBTKJSGRVTR-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(c2cc(C#N)ccn2)CC1
- Source
- ZINC000020230908
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 69.46 Å2 | LogP | 2.556 |
| LogS | -3.517 | LogD | 3.103 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.282 | Pgp substrate | 0.022 |
| HIA | 0.961 | F20 % | 0.995 |
| F30 % | 0.978 | Caco-2 | -4.389 |
| MDCK | -4.786 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.715 | PPB | 78.824 |
| VD | 1.015 | Fu | 0.599 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.528 | CYP1A2 substrate | 0.499 |
| CYP2A6 substrate | 0.515 | CYP2B6 substrate | 0.739 |
| CYP2C19 inhibitor | 0.67 | CYP2C19 substrate | 0.762 |
| CYP2C8 substrate | 0.548 | CYP2C9 inhibitor | 0.192 |
| CYP2C9 substrate | 0.822 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.925 | CYP2E1 substrate | 0.945 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.739 | CL | 5.938 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.89 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.419 | Rat Oral Acute Toxicity | 0.455 |
| FDAMDD | 0.566 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.733 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.093 | Respiratory Toxicity | 0.696 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.18 | IGC50 | 2.326 |
| LC50FM | 2.363 | LC50DM | 0.499 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.542 | NR-AR-LBD | 0.22 |
| NR-AhR | 0.019 | NR-Aromatase | 0.059 |
| NR-ER | 0.27 | NR-ER-LBD | 0.346 |
| NR-PPAR-gamma | 0.137 | SR-ARE | 0.277 |
| SR-ATAD5 | 0.396 | SR-HSE | 0.081 |
| SR-MMP | 0.008 | SR-p53 | 0.078 |
Similar covalent drugs
No similar covalent drugs found for this compound.