Compound information
- Natural Products
- ZC445733
- Molecular Formula
- C14H22N4O2
- Molecular Weight
- 278.174275944 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate
- InChI
- InChI=1S/C14H22N4O2/c1-11-15-9-12(10-16-11)17-5-7-18(8-6-17)13(19)20-14(2,3)4/h9-10H,5-8H2,1-4H3
- InChI Key
- KELLGIKLKHELIO-UHFFFAOYSA-N
- SMILES
- Cc1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1
- Source
- ZINC000328578389
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | 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 | 1.639 |
| LogS | -1.259 | LogD | 2.208 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.868 | Pgp substrate | 0.008 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.981 | Caco-2 | -4.526 |
| MDCK | -4.71 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.916 | PPB | 73.083 |
| VD | 1.337 | Fu | 0.261 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.438 |
| CYP2A6 substrate | 0.62 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.378 | CYP2C19 substrate | 0.674 |
| CYP2C8 substrate | 0.517 | CYP2C9 inhibitor | 0.045 |
| CYP2C9 substrate | 0.835 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.898 | CYP2E1 substrate | 0.553 |
| CYP3A4 inhibitor | 0.108 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.493 | CL | 5.339 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.028 | Rat Oral Acute Toxicity | 0.724 |
| FDAMDD | 0.327 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.625 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.033 | Respiratory Toxicity | 0.331 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.572 | IGC50 | 2.093 |
| LC50FM | 0.523 | LC50DM | -0.718 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.48 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.403 | NR-Aromatase | 0.023 |
| NR-ER | 0.275 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.129 | SR-ARE | 0.613 |
| SR-ATAD5 | 0.337 | SR-HSE | 0.055 |
| SR-MMP | 0.008 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.