Compound information
- Natural Products
- ZC854453
- Molecular Formula
- C17H21N3O3
- Molecular Weight
- 315.158291532 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(3-cyanobenzoyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C17H21N3O3/c1-17(2,3)23-16(22)20-9-7-19(8-10-20)15(21)14-6-4-5-13(11-14)12-18/h4-6,11H,7-10H2,1-3H3
- InChI Key
- JBOLPJWZEGJXBB-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1
- Source
- ZINC000024029711
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 | -2.641 | LogD | 2.392 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.74 | Pgp substrate | 0.014 |
| HIA | 0.964 | F20 % | 0.548 |
| F30 % | 0.716 | Caco-2 | -4.479 |
| MDCK | -4.824 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.119 | PPB | 72.961 |
| VD | 1.025 | Fu | 0.669 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.099 | CYP1A2 substrate | 0.553 |
| CYP2A6 substrate | 0.623 | CYP2B6 substrate | 0.763 |
| CYP2C19 inhibitor | 0.658 | CYP2C19 substrate | 0.802 |
| CYP2C8 substrate | 0.588 | CYP2C9 inhibitor | 0.104 |
| CYP2C9 substrate | 0.653 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.693 | CYP2E1 substrate | 0.968 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.842 | CL | 4.286 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.252 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.462 | Rat Oral Acute Toxicity | 0.396 |
| FDAMDD | 0.65 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.185 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.176 | Respiratory Toxicity | 0.018 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.179 | IGC50 | 2.567 |
| LC50FM | 1.956 | LC50DM | -0.07 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.529 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.009 | NR-Aromatase | 0.057 |
| NR-ER | 0.281 | NR-ER-LBD | 0.497 |
| NR-PPAR-gamma | 0.136 | SR-ARE | 0.149 |
| SR-ATAD5 | 0.35 | SR-HSE | 0.094 |
| SR-MMP | 0.004 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.