Compound information
- Natural Products
- ZC186939
- Molecular Formula
- C9H8FNO
- Molecular Weight
- 165.058992096 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)prop-2-enamide
- InChI
- InChI=1S/C9H8FNO/c1-2-9(12)11-8-6-4-3-5-7(8)10/h2-6H,1H2,(H,11,12)
- InChI Key
- UELRBMZOMHKBJD-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1F
- Source
- ZINC000005517435
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | 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 | 1.873 |
| LogS | -2.582 | LogD | 1.89 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.135 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.841 | Caco-2 | -4.477 |
| MDCK | -4.54 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 68.665 |
| VD | 0.479 | Fu | 0.921 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.933 | CYP1A2 substrate | 0.641 |
| CYP2A6 substrate | 0.779 | CYP2B6 substrate | 0.552 |
| CYP2C19 inhibitor | 0.172 | CYP2C19 substrate | 0.702 |
| CYP2C8 substrate | 0.693 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.038 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.534 | CYP2E1 substrate | 0.958 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.716 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.458 | CL | 8.983 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.955 |
| Mutagenicity | 0.113 | Rat Oral Acute Toxicity | 0.236 |
| FDAMDD | 0.181 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.229 | Eye Corrosion | 0.812 |
| Eye Irritation | 0.949 | Respiratory Toxicity | 0.063 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.786 | IGC50 | 2.827 |
| LC50FM | 4.037 | LC50DM | 4.04 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.103 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.129 | NR-Aromatase | 0.068 |
| NR-ER | 0.346 | NR-ER-LBD | 0.394 |
| NR-PPAR-gamma | 0.714 | SR-ARE | 0.83 |
| SR-ATAD5 | 0.537 | SR-HSE | 0.144 |
| SR-MMP | 0.054 | SR-p53 | 0.424 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.