Compound information
- Natural Products
- ZC735107
- Molecular Formula
- C10H10FNO
- Molecular Weight
- 179.07464216 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluoro-2-methyl-phenyl)prop-2-enamide
- InChI
- InChI=1S/C10H10FNO/c1-3-10(13)12-9-6-4-5-8(11)7(9)2/h3-6H,1H2,2H3,(H,12,13)
- InChI Key
- WJFFQBRNQFSSHA-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(F)c1C
- Source
- ZINC000043321495
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.257 |
| LogS | -2.884 | LogD | 2.328 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.095 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.916 | Caco-2 | -4.672 |
| MDCK | -4.534 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 89.073 |
| VD | 0.592 | Fu | 1.474 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.756 |
| CYP2A6 substrate | 0.807 | CYP2B6 substrate | 0.592 |
| CYP2C19 inhibitor | 0.515 | CYP2C19 substrate | 0.731 |
| CYP2C8 substrate | 0.777 | CYP2C9 inhibitor | 0.021 |
| CYP2C9 substrate | 0.768 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.729 | CYP2E1 substrate | 0.969 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.773 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.383 | CL | 10.059 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.95 |
| Mutagenicity | 0.249 | Rat Oral Acute Toxicity | 0.113 |
| FDAMDD | 0.214 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.18 | Eye Corrosion | 0.629 |
| Eye Irritation | 0.958 | Respiratory Toxicity | 0.076 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.017 | IGC50 | 2.722 |
| LC50FM | 4.462 | LC50DM | 4.766 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.126 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.678 | NR-Aromatase | 0.086 |
| NR-ER | 0.328 | NR-ER-LBD | 0.392 |
| NR-PPAR-gamma | 0.721 | SR-ARE | 0.76 |
| SR-ATAD5 | 0.515 | SR-HSE | 0.136 |
| SR-MMP | 0.048 | SR-p53 | 0.462 |
Similar covalent drugs
No similar covalent drugs found for this compound.