Compound information
- Natural Products
- ZC462394
- Molecular Formula
- C13H20N4O2
- Molecular Weight
- 264.15862588 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-pyrimidin-2-ylpiperazine-1-carboxylate
- InChI
- InChI=1S/C13H20N4O2/c1-13(2,3)19-12(18)17-9-7-16(8-10-17)11-14-5-4-6-15-11/h4-6H,7-10H2,1-3H3
- InChI Key
- YEEDHQBGXCVRDP-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(c2ncccn2)CC1
- Source
- ZINC000044137219
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 58.56 Å2 | LogP | 1.92 |
| LogS | -1.669 | LogD | 2.537 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.113 | Pgp substrate | 0.022 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.976 | Caco-2 | -4.414 |
| MDCK | -4.773 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.945 | PPB | 83.811 |
| VD | 0.974 | Fu | 0.295 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.4 |
| CYP2A6 substrate | 0.571 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.599 | CYP2C19 substrate | 0.742 |
| CYP2C8 substrate | 0.477 | CYP2C9 inhibitor | 0.203 |
| CYP2C9 substrate | 0.908 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.889 | CYP2E1 substrate | 0.631 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.533 | CL | 5.12 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.047 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.344 | Rat Oral Acute Toxicity | 0.382 |
| FDAMDD | 0.139 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.974 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.502 | Respiratory Toxicity | 0.766 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.481 | IGC50 | 1.959 |
| LC50FM | 2.354 | LC50DM | 3.041 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.426 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.131 | NR-Aromatase | 0.024 |
| NR-ER | 0.244 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.126 | SR-ARE | 0.661 |
| SR-ATAD5 | 0.325 | SR-HSE | 0.086 |
| SR-MMP | 0.009 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.