Compound information
- Natural Products
- ZC2216264
- Molecular Formula
- C16H22BrFN2O2
- Molecular Weight
- 372.084868264 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[(4-bromo-2-fluoro-phenyl)methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(17)10-14(12)18/h4-5,10H,6-9,11H2,1-3H3
- InChI Key
- JSTXYHOTCNCFHD-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2F)CC1
- Source
- ZINC000118384901
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 32.78 Å2 | LogP | 3.878 |
| LogS | -3.451 | LogD | 4.193 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.014 |
| HIA | 0.969 | F20 % | 0.977 |
| F30 % | 0.981 | Caco-2 | -4.565 |
| MDCK | -4.769 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 93.578 |
| VD | 2.94 | Fu | 0.598 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.505 | CYP1A2 substrate | 0.663 |
| CYP2A6 substrate | 0.87 | CYP2B6 substrate | 0.816 |
| CYP2C19 inhibitor | 0.912 | CYP2C19 substrate | 0.806 |
| CYP2C8 substrate | 0.685 | CYP2C9 inhibitor | 0.338 |
| CYP2C9 substrate | 0.838 | CYP2D6 inhibitor | 0.978 |
| CYP2D6 substrate | 0.915 | CYP2E1 substrate | 0.637 |
| CYP3A4 inhibitor | 0.046 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.074 | CL | 5.0 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.981 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.489 |
| FDAMDD | 0.172 | Skin Sensitization | 0.739 |
| Carcinogenicity | 0.353 | Eye Corrosion | 0.027 |
| Eye Irritation | 0.042 | Respiratory Toxicity | 0.961 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.88 | IGC50 | 3.689 |
| LC50FM | 3.829 | LC50DM | 4.564 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.461 | NR-AR-LBD | 0.24 |
| NR-AhR | 0.038 | NR-Aromatase | 0.023 |
| NR-ER | 0.254 | NR-ER-LBD | 0.383 |
| NR-PPAR-gamma | 0.12 | SR-ARE | 0.767 |
| SR-ATAD5 | 0.332 | SR-HSE | 0.092 |
| SR-MMP | 0.008 | SR-p53 | 0.037 |
Similar covalent drugs
No similar covalent drugs found for this compound.