Compound information
- Natural Products
- ZC1084417
- Molecular Formula
- C9H7BrFNO
- Molecular Weight
- 242.969504164 g/mol
- Structure
-
- IUPAC Name
- N-(4-bromo-2-fluoro-phenyl)prop-2-enamide
- InChI
- InChI=1S/C9H7BrFNO/c1-2-9(13)12-8-4-3-6(10)5-7(8)11/h2-5H,1H2,(H,12,13)
- InChI Key
- AQHUTGPQKUXLNR-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Br)cc1F
- Source
- ZINC000034959321
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | 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 | 3.112 |
| LogS | -3.379 | LogD | 2.896 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.079 | Pgp substrate | 0.889 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.932 | Caco-2 | -4.513 |
| MDCK | -4.778 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 96.805 |
| VD | 0.579 | Fu | 1.519 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.986 | CYP1A2 substrate | 0.806 |
| CYP2A6 substrate | 0.782 | CYP2B6 substrate | 0.69 |
| CYP2C19 inhibitor | 0.729 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.839 | CYP2C9 inhibitor | 0.047 |
| CYP2C9 substrate | 0.944 | CYP2D6 inhibitor | 0.039 |
| CYP2D6 substrate | 0.924 | CYP2E1 substrate | 0.989 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.899 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.298 | CL | 6.313 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.152 |
| FDAMDD | 0.513 | Skin Sensitization | 0.969 |
| Carcinogenicity | 0.26 | Eye Corrosion | 0.928 |
| Eye Irritation | 0.931 | Respiratory Toxicity | 0.072 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.313 | IGC50 | 3.935 |
| LC50FM | 4.841 | LC50DM | 6.126 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.134 | NR-AR-LBD | 0.298 |
| NR-AhR | 0.56 | NR-Aromatase | 0.071 |
| NR-ER | 0.331 | NR-ER-LBD | 0.382 |
| NR-PPAR-gamma | 0.833 | SR-ARE | 0.782 |
| SR-ATAD5 | 0.568 | SR-HSE | 0.267 |
| SR-MMP | 0.132 | SR-p53 | 0.616 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.