Compound information
- Natural Products
- ZC1716830
- Molecular Formula
- C12H9BrClN3O2
- Molecular Weight
- 340.956666308 g/mol
- Structure
-
- IUPAC Name
- N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-2-chloro-acetamide
- InChI
- InChI=1S/C12H9BrClN3O2/c13-8-6-15-12(16-7-8)19-10-3-1-2-9(4-10)17-11(18)5-14/h1-4,6-7H,5H2,(H,17,18)
- InChI Key
- FQQKVLBBBXBIND-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1cccc(Oc2ncc(Br)cn2)c1
- Source
- ZINC001319785521
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.11 Å2 | LogP | 2.71 |
| LogS | -3.035 | LogD | 2.86 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.057 | Pgp substrate | 0.073 |
| HIA | 0.956 | F20 % | 0.978 |
| F30 % | 0.902 | Caco-2 | -4.945 |
| MDCK | -5.578 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 98.069 |
| VD | 0.984 | Fu | 1.431 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.828 |
| CYP2A6 substrate | 0.583 | CYP2B6 substrate | 0.759 |
| CYP2C19 inhibitor | 0.862 | CYP2C19 substrate | 0.856 |
| CYP2C8 substrate | 0.792 | CYP2C9 inhibitor | 0.418 |
| CYP2C9 substrate | 0.542 | CYP2D6 inhibitor | 0.206 |
| CYP2D6 substrate | 0.541 | CYP2E1 substrate | 0.473 |
| CYP3A4 inhibitor | 0.868 | CYP3A4 substrate | 0.969 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.581 | CL | 10.009 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.272 | Rat Oral Acute Toxicity | 0.837 |
| FDAMDD | 0.311 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.071 | Eye Corrosion | 0.787 |
| Eye Irritation | 0.631 | Respiratory Toxicity | 0.988 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.501 | IGC50 | 4.24 |
| LC50FM | 5.149 | LC50DM | 5.566 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.245 | NR-AR-LBD | 0.41 |
| NR-AhR | 0.855 | NR-Aromatase | 0.179 |
| NR-ER | 0.603 | NR-ER-LBD | 0.541 |
| NR-PPAR-gamma | 0.937 | SR-ARE | 0.977 |
| SR-ATAD5 | 0.891 | SR-HSE | 0.913 |
| SR-MMP | 0.607 | SR-p53 | 0.881 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.