Compound information
- Natural Products
- ZC723598
- Molecular Formula
- C9H5F2NO
- Molecular Weight
- 181.03392022 g/mol
- Structure
-
- IUPAC Name
- 3-(2,4-difluorophenyl)-3-oxo-propanenitrile
- InChI
- InChI=1S/C9H5F2NO/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,5H,3H2
- InChI Key
- IHOQJCDNMJJLME-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)c1ccc(F)cc1F
- Source
- ZINC000002579801
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 1.589 |
| LogS | -2.789 | LogD | 1.611 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.445 | Pgp substrate | 0.328 |
| HIA | 0.965 | F20 % | 0.946 |
| F30 % | 0.973 | Caco-2 | -4.352 |
| MDCK | -4.527 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 64.988 |
| VD | 1.12 | Fu | 0.408 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.747 |
| CYP2A6 substrate | 0.82 | CYP2B6 substrate | 0.774 |
| CYP2C19 inhibitor | 0.641 | CYP2C19 substrate | 0.803 |
| CYP2C8 substrate | 0.826 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.621 | CYP2E1 substrate | 0.511 |
| CYP3A4 inhibitor | 0.114 | CYP3A4 substrate | 0.824 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.371 | CL | 9.231 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.565 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.755 | Rat Oral Acute Toxicity | 0.648 |
| FDAMDD | 0.614 | Skin Sensitization | 0.61 |
| Carcinogenicity | 0.587 | Eye Corrosion | 0.91 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.893 | IGC50 | 3.697 |
| LC50FM | 4.585 | LC50DM | 5.446 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.178 | NR-AR-LBD | 0.353 |
| NR-AhR | 0.094 | NR-Aromatase | 0.033 |
| NR-ER | 0.201 | NR-ER-LBD | 0.335 |
| NR-PPAR-gamma | 0.243 | SR-ARE | 0.034 |
| SR-ATAD5 | 0.449 | SR-HSE | 0.063 |
| SR-MMP | 0.006 | SR-p53 | 0.028 |
Similar covalent drugs
No similar covalent drugs found for this compound.