Compound information
- Natural Products
- ZC2576435
- Molecular Formula
- C15H20BrClN2O2
- Molecular Weight
- 374.03966766 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(2-bromo-5-chloro-phenyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C15H20BrClN2O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-10-11(17)4-5-12(13)16/h4-5,10H,6-9H2,1-3H3
- InChI Key
- FIUYONHJNPXLBH-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(c2cc(Cl)ccc2Br)CC1
- Source
- ZINC000252483808
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 32.78 Å2 | LogP | 4.555 |
| LogS | -5.342 | LogD | 4.186 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.976 | Pgp substrate | 0.008 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.983 | Caco-2 | -4.518 |
| MDCK | -4.731 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.677 | PPB | 95.675 |
| VD | 2.588 | Fu | 1.159 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.902 | CYP1A2 substrate | 0.624 |
| CYP2A6 substrate | 0.667 | CYP2B6 substrate | 0.768 |
| CYP2C19 inhibitor | 0.953 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.707 | CYP2C9 inhibitor | 0.739 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.233 |
| CYP2D6 substrate | 0.932 | CYP2E1 substrate | 0.961 |
| CYP3A4 inhibitor | 0.213 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.251 | CL | 4.051 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.915 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.433 |
| FDAMDD | 0.194 | Skin Sensitization | 0.105 |
| Carcinogenicity | 0.934 | Eye Corrosion | 0.03 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.569 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.878 | IGC50 | 3.962 |
| LC50FM | 3.751 | LC50DM | 3.931 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.541 | NR-AR-LBD | 0.254 |
| NR-AhR | 0.121 | NR-Aromatase | 0.135 |
| NR-ER | 0.29 | NR-ER-LBD | 0.481 |
| NR-PPAR-gamma | 0.151 | SR-ARE | 0.737 |
| SR-ATAD5 | 0.353 | SR-HSE | 0.154 |
| SR-MMP | 0.019 | SR-p53 | 0.061 |
Similar covalent drugs
No similar covalent drugs found for this compound.