Compound information
- Natural Products
- ZC1088038
- Molecular Formula
- C9H7BrFNO
- Molecular Weight
- 242.969504164 g/mol
- Structure
-
- IUPAC Name
- N-(2-bromo-4-fluoro-phenyl)prop-2-enamide
- InChI
- InChI=1S/C9H7BrFNO/c1-2-9(13)12-8-4-3-6(11)5-7(8)10/h2-5H,1H2,(H,12,13)
- InChI Key
- YMSRZMHETSUSBO-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(F)cc1Br
- Source
- ZINC000036883034
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 | 2.679 |
| LogS | -3.306 | LogD | 2.841 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.08 |
| HIA | 0.958 | F20 % | 0.993 |
| F30 % | 0.96 | Caco-2 | -4.579 |
| MDCK | -4.573 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 94.343 |
| VD | 0.814 | Fu | 1.129 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.808 |
| CYP2A6 substrate | 0.784 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.548 | CYP2C19 substrate | 0.769 |
| CYP2C8 substrate | 0.841 | CYP2C9 inhibitor | 0.032 |
| CYP2C9 substrate | 0.928 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.913 | CYP2E1 substrate | 0.984 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.873 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.259 | CL | 6.59 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.139 | Rat Oral Acute Toxicity | 0.17 |
| FDAMDD | 0.398 | Skin Sensitization | 0.96 |
| Carcinogenicity | 0.156 | Eye Corrosion | 0.914 |
| Eye Irritation | 0.924 | Respiratory Toxicity | 0.056 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.358 | IGC50 | 3.755 |
| LC50FM | 4.693 | LC50DM | 6.043 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.143 | NR-AR-LBD | 0.3 |
| NR-AhR | 0.627 | NR-Aromatase | 0.081 |
| NR-ER | 0.377 | NR-ER-LBD | 0.398 |
| NR-PPAR-gamma | 0.842 | SR-ARE | 0.792 |
| SR-ATAD5 | 0.584 | SR-HSE | 0.328 |
| SR-MMP | 0.139 | SR-p53 | 0.722 |
Similar covalent drugs
No similar covalent drugs found for this compound.