Compound information
- Natural Products
- ZC739305
- Molecular Formula
- C9H10BrNO2
- Molecular Weight
- 242.98949066 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-N-(4-methoxyphenyl)acetamide
- InChI
- InChI=1S/C9H10BrNO2/c1-13-8-4-2-7(3-5-8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
- InChI Key
- QLFJPPNMBXMPHB-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CBr)cc1
- Source
- ZINC000003074310
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 1.764 |
| LogS | -2.591 | LogD | 1.674 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.082 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.988 |
| F30 % | 0.841 | Caco-2 | -4.755 |
| MDCK | -4.524 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 74.96 |
| VD | 1.176 | Fu | 0.56 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.681 |
| CYP2A6 substrate | 0.804 | CYP2B6 substrate | 0.505 |
| CYP2C19 inhibitor | 0.728 | CYP2C19 substrate | 0.803 |
| CYP2C8 substrate | 0.786 | CYP2C9 inhibitor | 0.135 |
| CYP2C9 substrate | 0.949 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.798 | CYP2E1 substrate | 0.841 |
| CYP3A4 inhibitor | 0.059 | CYP3A4 substrate | 0.486 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.665 | CL | 12.44 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.637 | Rat Oral Acute Toxicity | 0.585 |
| FDAMDD | 0.178 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.763 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.971 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.72 | IGC50 | 4.691 |
| LC50FM | 4.498 | LC50DM | 5.551 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.285 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.888 | NR-Aromatase | 0.058 |
| NR-ER | 0.719 | NR-ER-LBD | 0.392 |
| NR-PPAR-gamma | 0.717 | SR-ARE | 0.703 |
| SR-ATAD5 | 0.763 | SR-HSE | 0.359 |
| SR-MMP | 0.094 | SR-p53 | 0.783 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.