Compound information
- Natural Products
- ZC1564046
- Molecular Formula
- C15H20BrFN2O4S
- Molecular Weight
- 422.03111844 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(5-bromo-2-fluoro-phenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C15H20BrFN2O4S/c1-15(2,3)23-14(20)18-6-8-19(9-7-18)24(21,22)13-10-11(16)4-5-12(13)17/h4-5,10H,6-9H2,1-3H3
- InChI Key
- DJSYGAKLGMVDCE-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Br)ccc2F)CC1
- Source
- ZINC000109818344
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.92 Å2 | LogP | 3.31 |
| LogS | -4.498 | LogD | 3.71 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.418 | Pgp substrate | 0.011 |
| HIA | 0.973 | F20 % | 0.991 |
| F30 % | 0.98 | Caco-2 | -4.507 |
| MDCK | -4.911 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.957 | PPB | 97.172 |
| VD | 2.735 | Fu | 0.817 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.606 | CYP1A2 substrate | 0.543 |
| CYP2A6 substrate | 0.63 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.98 | CYP2C19 substrate | 0.795 |
| CYP2C8 substrate | 0.641 | CYP2C9 inhibitor | 0.826 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.189 |
| CYP2D6 substrate | 0.705 | CYP2E1 substrate | 0.716 |
| CYP3A4 inhibitor | 0.307 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.329 | CL | 6.54 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.724 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.887 | Rat Oral Acute Toxicity | 0.25 |
| FDAMDD | 0.23 | Skin Sensitization | 0.4 |
| Carcinogenicity | 0.987 | Eye Corrosion | 0.074 |
| Eye Irritation | 0.032 | Respiratory Toxicity | 0.838 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.599 | IGC50 | 3.992 |
| LC50FM | 3.233 | LC50DM | 4.592 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.245 | NR-AR-LBD | 0.317 |
| NR-AhR | 0.031 | NR-Aromatase | 0.68 |
| NR-ER | 0.248 | NR-ER-LBD | 0.413 |
| NR-PPAR-gamma | 0.133 | SR-ARE | 0.742 |
| SR-ATAD5 | 0.38 | SR-HSE | 0.073 |
| SR-MMP | 0.027 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.