Compound information
- Natural Products
- ZC777783
- Molecular Formula
- C15H20N4O2
- Molecular Weight
- 288.15862588 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(5-cyano-2-pyridyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C15H20N4O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-12(10-16)11-17-13/h4-5,11H,6-9H2,1-3H3
- InChI Key
- CUKYCLGXUNOINC-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(c2ccc(C#N)cn2)CC1
- Source
- ZINC000020286888
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 | 2.493 |
| LogS | -3.511 | LogD | 3.129 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.482 | Pgp substrate | 0.247 |
| HIA | 0.962 | F20 % | 0.995 |
| F30 % | 0.974 | Caco-2 | -4.462 |
| MDCK | -4.752 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.702 | PPB | 81.219 |
| VD | 1.327 | Fu | 0.625 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.476 | CYP1A2 substrate | 0.423 |
| CYP2A6 substrate | 0.564 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.669 | CYP2C19 substrate | 0.679 |
| CYP2C8 substrate | 0.571 | CYP2C9 inhibitor | 0.334 |
| CYP2C9 substrate | 0.909 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.931 | CYP2E1 substrate | 0.774 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.669 | CL | 6.424 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.716 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.215 | Rat Oral Acute Toxicity | 0.499 |
| FDAMDD | 0.642 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.774 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.08 | Respiratory Toxicity | 0.656 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.207 | IGC50 | 2.55 |
| LC50FM | 2.31 | LC50DM | -0.687 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.549 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.017 | NR-Aromatase | 0.054 |
| NR-ER | 0.284 | NR-ER-LBD | 0.37 |
| NR-PPAR-gamma | 0.145 | SR-ARE | 0.345 |
| SR-ATAD5 | 0.416 | SR-HSE | 0.084 |
| SR-MMP | 0.009 | SR-p53 | 0.142 |
Similar covalent drugs
No similar covalent drugs found for this compound.