Compound information
- Natural Products
- ZC739711
- Molecular Formula
- C8H8BrNO
- Molecular Weight
- 212.978925976 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-N-phenyl-acetamide
- InChI
- InChI=1S/C8H8BrNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
- InChI Key
- DCPLOIFDMMEBQZ-UHFFFAOYSA-N
- SMILES
- O=C(CBr)Nc1ccccc1
- Source
- ZINC000001672991
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 1.602 |
| LogS | -2.28 | LogD | 1.725 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.092 | Pgp substrate | 0.001 |
| HIA | 0.924 | F20 % | 0.988 |
| F30 % | 0.887 | Caco-2 | -4.775 |
| MDCK | -4.894 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 62.454 |
| VD | 0.628 | Fu | 0.363 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.657 |
| CYP2A6 substrate | 0.88 | CYP2B6 substrate | 0.623 |
| CYP2C19 inhibitor | 0.532 | CYP2C19 substrate | 0.742 |
| CYP2C8 substrate | 0.712 | CYP2C9 inhibitor | 0.045 |
| CYP2C9 substrate | 0.106 | CYP2D6 inhibitor | 0.054 |
| CYP2D6 substrate | 0.289 | CYP2E1 substrate | 0.895 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.609 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.692 | CL | 10.532 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.31 | Rat Oral Acute Toxicity | 0.909 |
| FDAMDD | 0.049 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.472 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.98 | Respiratory Toxicity | 0.983 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.579 | IGC50 | 4.038 |
| LC50FM | 4.355 | LC50DM | 5.542 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.162 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.789 | NR-Aromatase | 0.055 |
| NR-ER | 0.571 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.681 | SR-ARE | 0.653 |
| SR-ATAD5 | 0.669 | SR-HSE | 0.377 |
| SR-MMP | 0.051 | SR-p53 | 0.574 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.