Compound information
- Natural Products
- ZC1730995
- Molecular Formula
- C16H24N2O2
- Molecular Weight
- 276.183778008 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(p-tolyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C16H24N2O2/c1-13-5-7-14(8-6-13)17-9-11-18(12-10-17)15(19)20-16(2,3)4/h5-8H,9-12H2,1-4H3
- InChI Key
- XWXGRCUZGMGJTK-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
- Source
- ZINC000042684358
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 32.78 Å2 | LogP | 3.647 |
| LogS | -3.987 | LogD | 3.802 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.983 | Pgp substrate | 0.007 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.979 | Caco-2 | -4.48 |
| MDCK | -4.753 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.157 | PPB | 81.892 |
| VD | 1.601 | Fu | 0.673 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.183 | CYP1A2 substrate | 0.511 |
| CYP2A6 substrate | 0.642 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.854 | CYP2C19 substrate | 0.81 |
| CYP2C8 substrate | 0.721 | CYP2C9 inhibitor | 0.805 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.062 |
| CYP2D6 substrate | 0.956 | CYP2E1 substrate | 0.916 |
| CYP3A4 inhibitor | 0.177 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.544 | CL | 5.933 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.835 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.328 |
| FDAMDD | 0.124 | Skin Sensitization | 0.012 |
| Carcinogenicity | 0.988 | Eye Corrosion | 0.05 |
| Eye Irritation | 0.19 | Respiratory Toxicity | 0.143 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.732 | IGC50 | 3.512 |
| LC50FM | 3.229 | LC50DM | -0.638 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.534 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.124 | NR-Aromatase | 0.028 |
| NR-ER | 0.324 | NR-ER-LBD | 0.446 |
| NR-PPAR-gamma | 0.143 | SR-ARE | 0.772 |
| SR-ATAD5 | 0.363 | SR-HSE | 0.1 |
| SR-MMP | 0.01 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.