Compound information
- Natural Products
- ZC1072663
- Molecular Formula
- C10H9ClFNO2
- Molecular Weight
- 229.030584428 g/mol
- Structure
-
- IUPAC Name
- N-(4-chloro-5-fluoro-2-methoxy-phenyl)prop-2-enamide
- InChI
- InChI=1S/C10H9ClFNO2/c1-3-10(14)13-8-5-7(12)6(11)4-9(8)15-2/h3-5H,1H2,2H3,(H,13,14)
- InChI Key
- UVPBTHQPPJVHCB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(F)c(Cl)cc1OC
- Source
- ZINC001353226484
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 2.929 |
| LogS | -3.623 | LogD | 3.016 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.23 | Pgp substrate | 0.18 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.941 | Caco-2 | -4.504 |
| MDCK | -4.704 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.983 | PPB | 96.691 |
| VD | 0.806 | Fu | 1.581 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.764 |
| CYP2A6 substrate | 0.79 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.492 | CYP2C19 substrate | 0.68 |
| CYP2C8 substrate | 0.777 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 0.74 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.646 | CYP2E1 substrate | 0.949 |
| CYP3A4 inhibitor | 0.065 | CYP3A4 substrate | 0.879 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.442 | CL | 10.465 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.915 |
| Mutagenicity | 0.112 | Rat Oral Acute Toxicity | 0.114 |
| FDAMDD | 0.243 | Skin Sensitization | 0.969 |
| Carcinogenicity | 0.077 | Eye Corrosion | 0.062 |
| Eye Irritation | 0.867 | Respiratory Toxicity | 0.082 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.158 | IGC50 | 4.05 |
| LC50FM | 5.133 | LC50DM | 6.281 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.237 | NR-AR-LBD | 0.406 |
| NR-AhR | 0.853 | NR-Aromatase | 0.137 |
| NR-ER | 0.376 | NR-ER-LBD | 0.412 |
| NR-PPAR-gamma | 0.812 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.7 | SR-HSE | 0.503 |
| SR-MMP | 0.135 | SR-p53 | 0.815 |
Similar covalent drugs
No similar covalent drugs found for this compound.