Compound information
- Natural Products
- ZC851360
- Molecular Formula
- C17H21N3O3
- Molecular Weight
- 315.158291532 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(4-cyanobenzoyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C17H21N3O3/c1-17(2,3)23-16(22)20-10-8-19(9-11-20)15(21)14-6-4-13(12-18)5-7-14/h4-7H,8-11H2,1-3H3
- InChI Key
- AWCWKIIMNWGBRM-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1
- Source
- ZINC000023766250
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 73.64 Å2 | LogP | 1.742 |
| LogS | -2.662 | LogD | 2.304 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.854 | Pgp substrate | 0.032 |
| HIA | 0.964 | F20 % | 0.69 |
| F30 % | 0.821 | Caco-2 | -4.483 |
| MDCK | -4.891 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.116 | PPB | 68.285 |
| VD | 1.049 | Fu | 0.639 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.067 | CYP1A2 substrate | 0.463 |
| CYP2A6 substrate | 0.551 | CYP2B6 substrate | 0.675 |
| CYP2C19 inhibitor | 0.409 | CYP2C19 substrate | 0.77 |
| CYP2C8 substrate | 0.563 | CYP2C9 inhibitor | 0.167 |
| CYP2C9 substrate | 0.94 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.786 | CYP2E1 substrate | 0.889 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.775 | CL | 4.32 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.435 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.58 | Rat Oral Acute Toxicity | 0.471 |
| FDAMDD | 0.686 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.192 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.152 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.204 | IGC50 | 2.533 |
| LC50FM | 1.354 | LC50DM | -0.095 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.513 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.01 | NR-Aromatase | 0.058 |
| NR-ER | 0.306 | NR-ER-LBD | 0.526 |
| NR-PPAR-gamma | 0.139 | SR-ARE | 0.204 |
| SR-ATAD5 | 0.367 | SR-HSE | 0.095 |
| SR-MMP | 0.005 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.