Compound information
- Natural Products
- ZC165759
- Molecular Formula
- C9H6FNO
- Molecular Weight
- 163.043342032 g/mol
- Structure
-
- IUPAC Name
- 3-(4-fluorophenyl)-3-oxo-propanenitrile
- InChI
- InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
- InChI Key
- LOJBBLDAJBJVBZ-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)c1ccc(F)cc1
- Source
- ZINC000002566993
Warheads
- Nitrile
-
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 | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 1.389 |
| LogS | -2.694 | LogD | 1.345 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.339 |
| HIA | 0.966 | F20 % | 0.984 |
| F30 % | 0.977 | Caco-2 | -4.334 |
| MDCK | -4.602 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 51.297 |
| VD | 0.675 | Fu | 0.392 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.646 |
| CYP2A6 substrate | 0.811 | CYP2B6 substrate | 0.649 |
| CYP2C19 inhibitor | 0.489 | CYP2C19 substrate | 0.839 |
| CYP2C8 substrate | 0.802 | CYP2C9 inhibitor | 0.035 |
| CYP2C9 substrate | 0.577 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.542 | CYP2E1 substrate | 0.443 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 0.536 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.549 | CL | 8.956 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.327 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.729 |
| FDAMDD | 0.496 | Skin Sensitization | 0.884 |
| Carcinogenicity | 0.329 | Eye Corrosion | 0.99 |
| Eye Irritation | 0.986 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.547 | IGC50 | 3.062 |
| LC50FM | 4.237 | LC50DM | 4.237 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.105 | NR-AR-LBD | 0.326 |
| NR-AhR | 0.07 | NR-Aromatase | 0.031 |
| NR-ER | 0.239 | NR-ER-LBD | 0.42 |
| NR-PPAR-gamma | 0.271 | SR-ARE | 0.035 |
| SR-ATAD5 | 0.529 | SR-HSE | 0.084 |
| SR-MMP | 0.007 | SR-p53 | 0.036 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.