Compound information
- Natural Products
- ZC1118000
- Molecular Formula
- C16H21N3O2
- Molecular Weight
- 287.163376912 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(4-cyanophenyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-6-4-13(12-17)5-7-14/h4-7H,8-11H2,1-3H3
- InChI Key
- WIBWVYVIBJOVIW-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(c2ccc(C#N)cc2)CC1
- Source
- ZINC000000168454
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 56.57 Å2 | LogP | 2.965 |
| LogS | -4.068 | LogD | 3.317 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.933 | Pgp substrate | 0.005 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.977 | Caco-2 | -4.492 |
| MDCK | -5.021 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.296 | PPB | 74.421 |
| VD | 1.503 | Fu | 0.554 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.498 | CYP1A2 substrate | 0.435 |
| CYP2A6 substrate | 0.6 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.769 | CYP2C19 substrate | 0.749 |
| CYP2C8 substrate | 0.621 | CYP2C9 inhibitor | 0.793 |
| CYP2C9 substrate | 0.865 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.934 | CYP2E1 substrate | 0.893 |
| CYP3A4 inhibitor | 0.04 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.807 | CL | 6.725 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.991 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.099 | Rat Oral Acute Toxicity | 0.542 |
| FDAMDD | 0.623 | Skin Sensitization | 0.067 |
| Carcinogenicity | 0.874 | Eye Corrosion | 0.108 |
| Eye Irritation | 0.258 | Respiratory Toxicity | 0.353 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.297 | IGC50 | 3.493 |
| LC50FM | 3.047 | LC50DM | -0.715 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.541 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.025 | NR-Aromatase | 0.073 |
| NR-ER | 0.316 | NR-ER-LBD | 0.522 |
| NR-PPAR-gamma | 0.149 | SR-ARE | 0.591 |
| SR-ATAD5 | 0.423 | SR-HSE | 0.093 |
| SR-MMP | 0.015 | SR-p53 | 0.187 |
Similar covalent drugs
No similar covalent drugs found for this compound.