Compound information
- Natural Products
- ZC931886
- Molecular Formula
- C13H19BrN4O2
- Molecular Weight
- 342.069137948 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
- InChI
- InChI=1S/C13H19BrN4O2/c1-13(2,3)20-12(19)18-6-4-17(5-7-18)11-15-8-10(14)9-16-11/h8-9H,4-7H2,1-3H3
- InChI Key
- UKCBGXCNXOKVTF-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(c2ncc(Br)cn2)CC1
- Source
- ZINC000008698505
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 58.56 Å2 | LogP | 3.002 |
| LogS | -3.033 | LogD | 3.559 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.727 | Pgp substrate | 0.022 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.978 | Caco-2 | -4.507 |
| MDCK | -4.99 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.968 | PPB | 93.933 |
| VD | 1.24 | Fu | 0.612 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.164 | CYP1A2 substrate | 0.441 |
| CYP2A6 substrate | 0.586 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.745 | CYP2C19 substrate | 0.742 |
| CYP2C8 substrate | 0.506 | CYP2C9 inhibitor | 0.135 |
| CYP2C9 substrate | 0.982 | CYP2D6 inhibitor | 0.038 |
| CYP2D6 substrate | 0.876 | CYP2E1 substrate | 0.443 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.38 | CL | 4.48 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.427 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.783 | Rat Oral Acute Toxicity | 0.356 |
| FDAMDD | 0.16 | Skin Sensitization | 0.339 |
| Carcinogenicity | 0.999 | Eye Corrosion | 0.018 |
| Eye Irritation | 0.281 | Respiratory Toxicity | 0.777 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.619 | IGC50 | 2.901 |
| LC50FM | 2.809 | LC50DM | 3.719 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.418 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.167 | NR-Aromatase | 0.028 |
| NR-ER | 0.254 | NR-ER-LBD | 0.314 |
| NR-PPAR-gamma | 0.126 | SR-ARE | 0.668 |
| SR-ATAD5 | 0.327 | SR-HSE | 0.081 |
| SR-MMP | 0.009 | SR-p53 | 0.022 |
Similar covalent drugs
No similar covalent drugs found for this compound.