Compound information
- Natural Products
- ZC193018
- Molecular Formula
- C10H9F2NO
- Molecular Weight
- 197.065220348 g/mol
- Structure
-
- IUPAC Name
- N-[(3,4-difluorophenyl)methyl]prop-2-enamide
- InChI
- InChI=1S/C10H9F2NO/c1-2-10(14)13-6-7-3-4-8(11)9(12)5-7/h2-5H,1,6H2,(H,13,14)
- InChI Key
- HAMGISLLMSGNET-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(F)c(F)c1
- Source
- ZINC000049577958
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 1.903 |
| LogS | -2.887 | LogD | 2.193 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.102 | Pgp substrate | 0.881 |
| HIA | 0.962 | F20 % | 0.984 |
| F30 % | 0.348 | Caco-2 | -4.621 |
| MDCK | -4.66 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.969 | PPB | 86.607 |
| VD | 1.218 | Fu | 0.476 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.784 |
| CYP2A6 substrate | 0.536 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.763 | CYP2C19 substrate | 0.765 |
| CYP2C8 substrate | 0.804 | CYP2C9 inhibitor | 0.045 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.047 |
| CYP2D6 substrate | 0.88 | CYP2E1 substrate | 0.941 |
| CYP3A4 inhibitor | 0.054 | CYP3A4 substrate | 0.936 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.284 | CL | 8.037 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.24 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.315 | Skin Sensitization | 0.74 |
| Carcinogenicity | 0.483 | Eye Corrosion | 0.045 |
| Eye Irritation | 0.952 | Respiratory Toxicity | 0.029 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.575 | IGC50 | 3.308 |
| LC50FM | 3.959 | LC50DM | 5.03 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.109 | NR-AR-LBD | 0.247 |
| NR-AhR | 0.006 | NR-Aromatase | 0.043 |
| NR-ER | 0.241 | NR-ER-LBD | 0.299 |
| NR-PPAR-gamma | 0.508 | SR-ARE | 0.284 |
| SR-ATAD5 | 0.418 | SR-HSE | 0.091 |
| SR-MMP | 0.013 | SR-p53 | 0.018 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.