Compound information
- Natural Products
- ZC752473
- Molecular Formula
- C10H9F2NO2
- Molecular Weight
- 213.060134968 g/mol
- Structure
-
- IUPAC Name
- N-[3-(difluoromethoxy)phenyl]prop-2-enamide
- InChI
- InChI=1S/C10H9F2NO2/c1-2-9(14)13-7-4-3-5-8(6-7)15-10(11)12/h2-6,10H,1H2,(H,13,14)
- InChI Key
- GNWQJPXLBXGKKE-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(OC(F)F)c1
- Source
- ZINC000037005825
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 2.686 |
| LogS | -3.238 | LogD | 2.43 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.022 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.87 | Caco-2 | -4.532 |
| MDCK | -4.62 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.875 | PPB | 72.329 |
| VD | 0.67 | Fu | 1.132 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.764 |
| CYP2A6 substrate | 0.762 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.945 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.698 | CYP2C9 inhibitor | 0.407 |
| CYP2C9 substrate | 0.213 | CYP2D6 inhibitor | 0.432 |
| CYP2D6 substrate | 0.569 | CYP2E1 substrate | 0.975 |
| CYP3A4 inhibitor | 0.072 | CYP3A4 substrate | 0.905 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.492 | CL | 12.796 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.049 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.051 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.295 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.115 | Eye Corrosion | 0.351 |
| Eye Irritation | 0.875 | Respiratory Toxicity | 0.216 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.755 | IGC50 | 3.334 |
| LC50FM | 4.722 | LC50DM | 5.334 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.171 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.039 | NR-Aromatase | 0.133 |
| NR-ER | 0.402 | NR-ER-LBD | 0.398 |
| NR-PPAR-gamma | 0.693 | SR-ARE | 0.802 |
| SR-ATAD5 | 0.585 | SR-HSE | 0.126 |
| SR-MMP | 0.076 | SR-p53 | 0.692 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.