Compound information
- Natural Products
- ZC734858
- Molecular Formula
- C9H7F2NO
- Molecular Weight
- 183.049570284 g/mol
- Structure
-
- IUPAC Name
- N-(3,5-difluorophenyl)prop-2-enamide
- InChI
- InChI=1S/C9H7F2NO/c1-2-9(13)12-8-4-6(10)3-7(11)5-8/h2-5H,1H2,(H,12,13)
- InChI Key
- GEWSUIBJGONZMO-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(F)cc(F)c1
- Source
- ZINC000036334133
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 | 2.508 |
| LogS | -3.021 | LogD | 2.765 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.194 | Pgp substrate | 0.224 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.923 | Caco-2 | -4.529 |
| MDCK | -4.699 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 95.785 |
| VD | 1.202 | Fu | 0.948 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.914 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.614 |
| CYP2C19 inhibitor | 0.59 | CYP2C19 substrate | 0.869 |
| CYP2C8 substrate | 0.715 | CYP2C9 inhibitor | 0.489 |
| CYP2C9 substrate | 0.896 | CYP2D6 inhibitor | 0.115 |
| CYP2D6 substrate | 0.633 | CYP2E1 substrate | 0.508 |
| CYP3A4 inhibitor | 0.205 | CYP3A4 substrate | 0.705 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.279 | CL | 10.303 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.472 | Skin Sensitization | 0.97 |
| Carcinogenicity | 0.098 | Eye Corrosion | 0.815 |
| Eye Irritation | 0.925 | Respiratory Toxicity | 0.051 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.516 | IGC50 | 3.27 |
| LC50FM | 4.567 | LC50DM | 5.993 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.105 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.304 | NR-Aromatase | 0.073 |
| NR-ER | 0.328 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.769 | SR-ARE | 0.836 |
| SR-ATAD5 | 0.54 | SR-HSE | 0.105 |
| SR-MMP | 0.086 | SR-p53 | 0.319 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.