Compound information
- Natural Products
- ZC833741
- Molecular Formula
- C15H23N3O2
- Molecular Weight
- 277.179026976 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(4-methyl-3-pyridyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C15H23N3O2/c1-12-5-6-16-11-13(12)17-7-9-18(10-8-17)14(19)20-15(2,3)4/h5-6,11H,7-10H2,1-4H3
- InChI Key
- HQVJOHYUWQIZQA-UHFFFAOYSA-N
- SMILES
- Cc1ccncc1N1CCN(C(=O)OC(C)(C)C)CC1
- Source
- ZINC000142091132
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 | 2.864 |
| LogS | -2.22 | LogD | 3.061 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.95 | Pgp substrate | 0.022 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.981 | Caco-2 | -4.538 |
| MDCK | -4.581 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.651 | PPB | 75.801 |
| VD | 1.376 | Fu | 0.398 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.285 | CYP1A2 substrate | 0.425 |
| CYP2A6 substrate | 0.682 | CYP2B6 substrate | 0.687 |
| CYP2C19 inhibitor | 0.85 | CYP2C19 substrate | 0.716 |
| CYP2C8 substrate | 0.592 | CYP2C9 inhibitor | 0.609 |
| CYP2C9 substrate | 0.967 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.941 | CYP2E1 substrate | 0.858 |
| CYP3A4 inhibitor | 0.359 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.498 | CL | 6.383 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.15 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.781 |
| FDAMDD | 0.147 | Skin Sensitization | 0.008 |
| Carcinogenicity | 0.949 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.052 | Respiratory Toxicity | 0.606 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.642 | IGC50 | 2.424 |
| LC50FM | 2.67 | LC50DM | -0.267 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.522 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.425 | NR-Aromatase | 0.042 |
| NR-ER | 0.258 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.133 | SR-ARE | 0.754 |
| SR-ATAD5 | 0.331 | SR-HSE | 0.124 |
| SR-MMP | 0.007 | SR-p53 | 0.022 |
Similar covalent drugs
No similar covalent drugs found for this compound.