Compound information
- Natural Products
- ZC179432
- Molecular Formula
- C10H10FNO2
- Molecular Weight
- 195.06955678 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluorophenyl)-3-oxo-butanamide
- InChI
- InChI=1S/C10H10FNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)
- InChI Key
- PCGMZJHAOYYUHF-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)Nc1ccc(F)cc1
- Source
- ZINC000001388166
Warheads
- Carbonyl
-
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 | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 1.044 |
| LogS | -1.862 | LogD | 1.063 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.014 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.977 | Caco-2 | -4.638 |
| MDCK | -4.914 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 56.35 |
| VD | 0.711 | Fu | 0.209 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.967 | CYP1A2 substrate | 0.614 |
| CYP2A6 substrate | 0.593 | CYP2B6 substrate | 0.526 |
| CYP2C19 inhibitor | 0.225 | CYP2C19 substrate | 0.888 |
| CYP2C8 substrate | 0.851 | CYP2C9 inhibitor | 0.051 |
| CYP2C9 substrate | 0.984 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.623 | CYP2E1 substrate | 0.506 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.385 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.503 | CL | 12.098 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.139 | Rat Oral Acute Toxicity | 0.211 |
| FDAMDD | 0.117 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.332 | Eye Corrosion | 0.161 |
| Eye Irritation | 0.661 | Respiratory Toxicity | 0.083 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.141 | IGC50 | 2.546 |
| LC50FM | 3.563 | LC50DM | 4.332 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.112 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.706 | NR-Aromatase | 0.045 |
| NR-ER | 0.387 | NR-ER-LBD | 0.259 |
| NR-PPAR-gamma | 0.548 | SR-ARE | 0.054 |
| SR-ATAD5 | 0.396 | SR-HSE | 0.065 |
| SR-MMP | 0.03 | SR-p53 | 0.031 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.