Compound information
- Natural Products
- ZC811261
- Molecular Formula
- C15H23N3O2
- Molecular Weight
- 277.179026976 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(5-methyl-2-pyridyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C15H23N3O2/c1-12-5-6-13(16-11-12)17-7-9-18(10-8-17)14(19)20-15(2,3)4/h5-6,11H,7-10H2,1-4H3
- InChI Key
- CFVAYMJNEFGOFR-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1
- Source
- ZINC000040434887
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 45.67 Å2 | LogP | 3.208 |
| LogS | -3.33 | LogD | 3.432 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.818 | Pgp substrate | 0.018 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.972 | Caco-2 | -4.491 |
| MDCK | -4.541 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.582 | PPB | 89.528 |
| VD | 1.403 | Fu | 0.586 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.456 | CYP1A2 substrate | 0.487 |
| CYP2A6 substrate | 0.651 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.75 | CYP2C19 substrate | 0.763 |
| CYP2C8 substrate | 0.623 | CYP2C9 inhibitor | 0.412 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.954 | CYP2E1 substrate | 0.85 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.437 | CL | 5.426 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.18 | Hepatotoxicity | 0.973 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.455 |
| FDAMDD | 0.183 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.99 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.041 | Respiratory Toxicity | 0.458 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.486 | IGC50 | 2.627 |
| LC50FM | 2.816 | LC50DM | -0.578 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.544 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.078 | NR-Aromatase | 0.027 |
| NR-ER | 0.288 | NR-ER-LBD | 0.323 |
| NR-PPAR-gamma | 0.134 | SR-ARE | 0.737 |
| SR-ATAD5 | 0.361 | SR-HSE | 0.095 |
| SR-MMP | 0.008 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.