Compound information
- Natural Products
- ZC1114939
- Molecular Formula
- C16H21N3O2
- Molecular Weight
- 287.163376912 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(3-cyanophenyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-9-7-18(8-10-19)14-6-4-5-13(11-14)12-17/h4-6,11H,7-10H2,1-3H3
- InChI Key
- CAHGMTOVXFIRAF-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(c2cccc(C#N)c2)CC1
- Source
- ZINC000022996588
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 | 3.015 |
| LogS | -4.098 | LogD | 3.415 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.797 | Pgp substrate | 0.005 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.976 | Caco-2 | -4.494 |
| MDCK | -5.022 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.599 | PPB | 76.576 |
| VD | 1.256 | Fu | 0.579 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.371 | CYP1A2 substrate | 0.584 |
| CYP2A6 substrate | 0.625 | CYP2B6 substrate | 0.757 |
| CYP2C19 inhibitor | 0.729 | CYP2C19 substrate | 0.792 |
| CYP2C8 substrate | 0.641 | CYP2C9 inhibitor | 0.291 |
| CYP2C9 substrate | 0.638 | CYP2D6 inhibitor | 0.087 |
| CYP2D6 substrate | 0.902 | CYP2E1 substrate | 0.965 |
| CYP3A4 inhibitor | 0.129 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.837 | CL | 6.586 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.983 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.024 | Rat Oral Acute Toxicity | 0.509 |
| FDAMDD | 0.562 | Skin Sensitization | 0.037 |
| Carcinogenicity | 0.84 | Eye Corrosion | 0.069 |
| Eye Irritation | 0.269 | Respiratory Toxicity | 0.352 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.216 | IGC50 | 3.02 |
| LC50FM | 3.057 | LC50DM | 0.341 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.542 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.013 | NR-Aromatase | 0.071 |
| NR-ER | 0.287 | NR-ER-LBD | 0.472 |
| NR-PPAR-gamma | 0.145 | SR-ARE | 0.44 |
| SR-ATAD5 | 0.375 | SR-HSE | 0.091 |
| SR-MMP | 0.009 | SR-p53 | 0.064 |
Similar covalent drugs
No similar covalent drugs found for this compound.