Compound information
- Natural Products
- ZC2150046
- Molecular Formula
- C13H10BrClN2O2
- Molecular Weight
- 339.96141734 g/mol
- Structure
-
- IUPAC Name
- N-[6-(4-bromophenoxy)-3-pyridyl]-2-chloro-acetamide
- InChI
- InChI=1S/C13H10BrClN2O2/c14-9-1-4-11(5-2-9)19-13-6-3-10(8-16-13)17-12(18)7-15/h1-6,8H,7H2,(H,17,18)
- InChI Key
- XHSGDRGREURYTN-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(Oc2ccc(Br)cc2)nc1
- Source
- ZINC000047844025
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 3.512 |
| LogS | -4.605 | LogD | 3.332 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.341 | Pgp substrate | 0.067 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.958 | Caco-2 | -4.765 |
| MDCK | -5.265 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.963 | PPB | 99.102 |
| VD | 1.22 | Fu | 1.977 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.788 |
| CYP2A6 substrate | 0.731 | CYP2B6 substrate | 0.613 |
| CYP2C19 inhibitor | 0.68 | CYP2C19 substrate | 0.902 |
| CYP2C8 substrate | 0.884 | CYP2C9 inhibitor | 0.913 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.265 |
| CYP2D6 substrate | 0.841 | CYP2E1 substrate | 0.487 |
| CYP3A4 inhibitor | 0.06 | CYP3A4 substrate | 0.937 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.408 | CL | 9.265 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.251 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.129 | Rat Oral Acute Toxicity | 0.112 |
| FDAMDD | 0.709 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.099 | Eye Corrosion | 0.349 |
| Eye Irritation | 0.115 | Respiratory Toxicity | 0.974 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.155 | IGC50 | 4.792 |
| LC50FM | 5.315 | LC50DM | 5.998 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.325 | NR-AR-LBD | 0.447 |
| NR-AhR | 0.876 | NR-Aromatase | 0.668 |
| NR-ER | 0.824 | NR-ER-LBD | 0.673 |
| NR-PPAR-gamma | 0.952 | SR-ARE | 0.979 |
| SR-ATAD5 | 0.902 | SR-HSE | 0.928 |
| SR-MMP | 0.95 | SR-p53 | 0.924 |
Similar covalent drugs
No similar covalent drugs found for this compound.