Compound information
- Natural Products
- ZC1137713
- Molecular Formula
- C8H7Br2NO
- Molecular Weight
- 290.889438044 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-N-(2-bromophenyl)acetamide
- InChI
- InChI=1S/C8H7Br2NO/c9-5-8(12)11-7-4-2-1-3-6(7)10/h1-4H,5H2,(H,11,12)
- InChI Key
- JPEAJCARLBYXND-UHFFFAOYSA-N
- SMILES
- O=C(CBr)Nc1ccccc1Br
- Source
- ZINC000035604956
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.133 |
| LogS | -3.007 | LogD | 2.238 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.192 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.952 | Caco-2 | -4.647 |
| MDCK | -4.441 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 76.194 |
| VD | 1.471 | Fu | 0.473 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.635 |
| CYP2A6 substrate | 0.813 | CYP2B6 substrate | 0.568 |
| CYP2C19 inhibitor | 0.532 | CYP2C19 substrate | 0.783 |
| CYP2C8 substrate | 0.795 | CYP2C9 inhibitor | 0.095 |
| CYP2C9 substrate | 0.412 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.281 | CYP2E1 substrate | 0.787 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.835 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.656 | CL | 7.389 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.404 | Rat Oral Acute Toxicity | 0.865 |
| FDAMDD | 0.132 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.464 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.846 | IGC50 | 4.997 |
| LC50FM | 4.685 | LC50DM | 5.789 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.217 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.814 | NR-Aromatase | 0.059 |
| NR-ER | 0.452 | NR-ER-LBD | 0.421 |
| NR-PPAR-gamma | 0.766 | SR-ARE | 0.578 |
| SR-ATAD5 | 0.659 | SR-HSE | 0.553 |
| SR-MMP | 0.047 | SR-p53 | 0.686 |
Similar covalent drugs
No similar covalent drugs found for this compound.