Compound information
- Natural Products
- ZC723802
- Molecular Formula
- C10H8FNO
- Molecular Weight
- 177.058992096 g/mol
- Structure
-
- IUPAC Name
- 4-(4-fluorophenyl)-4-oxo-butanenitrile
- InChI
- InChI=1S/C10H8FNO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-6H,1-2H2
- InChI Key
- QHHXFEHPLSKVCH-UHFFFAOYSA-N
- SMILES
- N#CCCC(=O)c1ccc(F)cc1
- Source
- ZINC000002378517
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 1.323 |
| LogS | -2.281 | LogD | 1.475 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.079 | Pgp substrate | 0.995 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.974 | Caco-2 | -4.317 |
| MDCK | -4.444 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 54.503 |
| VD | 0.581 | Fu | 0.581 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.504 |
| CYP2A6 substrate | 0.654 | CYP2B6 substrate | 0.598 |
| CYP2C19 inhibitor | 0.362 | CYP2C19 substrate | 0.698 |
| CYP2C8 substrate | 0.769 | CYP2C9 inhibitor | 0.07 |
| CYP2C9 substrate | 0.291 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.481 | CYP2E1 substrate | 0.42 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.79 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.614 | CL | 8.039 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.07 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.183 | Rat Oral Acute Toxicity | 0.493 |
| FDAMDD | 0.534 | Skin Sensitization | 0.469 |
| Carcinogenicity | 0.152 | Eye Corrosion | 0.444 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.864 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.354 | IGC50 | 2.713 |
| LC50FM | 3.332 | LC50DM | 2.498 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.098 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.075 | NR-Aromatase | 0.029 |
| NR-ER | 0.248 | NR-ER-LBD | 0.447 |
| NR-PPAR-gamma | 0.261 | SR-ARE | 0.048 |
| SR-ATAD5 | 0.565 | SR-HSE | 0.111 |
| SR-MMP | 0.006 | SR-p53 | 0.069 |
Similar covalent drugs
No similar covalent drugs found for this compound.