Compound information
- Natural Products
- ZC739056
- Molecular Formula
- C8H7BrFNO
- Molecular Weight
- 230.969504164 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-N-(4-fluorophenyl)acetamide
- InChI
- InChI=1S/C8H7BrFNO/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5H2,(H,11,12)
- InChI Key
- JXUWYCOGYOQUST-UHFFFAOYSA-N
- SMILES
- O=C(CBr)Nc1ccc(F)cc1
- Source
- ZINC000005863462
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 | 1.928 |
| LogS | -2.654 | LogD | 1.996 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.172 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.979 | Caco-2 | -4.73 |
| MDCK | -4.556 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 65.86 |
| VD | 1.342 | Fu | 0.391 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.741 |
| CYP2A6 substrate | 0.809 | CYP2B6 substrate | 0.545 |
| CYP2C19 inhibitor | 0.6 | CYP2C19 substrate | 0.835 |
| CYP2C8 substrate | 0.852 | CYP2C9 inhibitor | 0.152 |
| CYP2C9 substrate | 0.937 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.736 | CYP2E1 substrate | 0.852 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.815 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.367 | CL | 11.568 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.147 | Rat Oral Acute Toxicity | 0.9 |
| FDAMDD | 0.173 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.713 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.98 | Respiratory Toxicity | 0.976 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.936 | IGC50 | 4.575 |
| LC50FM | 4.498 | LC50DM | 5.764 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.182 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.898 | NR-Aromatase | 0.057 |
| NR-ER | 0.545 | NR-ER-LBD | 0.389 |
| NR-PPAR-gamma | 0.777 | SR-ARE | 0.748 |
| SR-ATAD5 | 0.665 | SR-HSE | 0.383 |
| SR-MMP | 0.158 | SR-p53 | 0.745 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.