Compound information
- Natural Products
- ZC850004
- Molecular Formula
- C16H22N4O2
- Molecular Weight
- 302.174275944 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(5-cyano-3-methyl-2-pyridyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C16H22N4O2/c1-12-9-13(10-17)11-18-14(12)19-5-7-20(8-6-19)15(21)22-16(2,3)4/h9,11H,5-8H2,1-4H3
- InChI Key
- NCNGILZYIFSESA-UHFFFAOYSA-N
- SMILES
- Cc1cc(C#N)cnc1N1CCN(C(=O)OC(C)(C)C)CC1
- Source
- ZINC000072222605
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | 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 | 3.145 |
| LogS | -3.99 | LogD | 3.357 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.976 | Pgp substrate | 0.168 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.979 | Caco-2 | -4.492 |
| MDCK | -4.797 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.779 | PPB | 89.793 |
| VD | 1.432 | Fu | 0.668 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.311 | CYP1A2 substrate | 0.502 |
| CYP2A6 substrate | 0.598 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.861 | CYP2C19 substrate | 0.732 |
| CYP2C8 substrate | 0.544 | CYP2C9 inhibitor | 0.282 |
| CYP2C9 substrate | 0.969 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.892 | CYP2E1 substrate | 0.866 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.591 | CL | 6.406 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.536 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.918 | Rat Oral Acute Toxicity | 0.4 |
| FDAMDD | 0.671 | Skin Sensitization | 0.05 |
| Carcinogenicity | 0.887 | Eye Corrosion | 0.016 |
| Eye Irritation | 0.054 | Respiratory Toxicity | 0.539 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.317 | IGC50 | 3.137 |
| LC50FM | 2.632 | LC50DM | 0.188 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.563 | NR-AR-LBD | 0.234 |
| NR-AhR | 0.01 | NR-Aromatase | 0.17 |
| NR-ER | 0.265 | NR-ER-LBD | 0.413 |
| NR-PPAR-gamma | 0.149 | SR-ARE | 0.354 |
| SR-ATAD5 | 0.359 | SR-HSE | 0.08 |
| SR-MMP | 0.006 | SR-p53 | 0.062 |
Similar covalent drugs
No similar covalent drugs found for this compound.