Compound information
- Natural Products
- ZC761955
- Molecular Formula
- C11H6F3NO2
- Molecular Weight
- 241.035063092 g/mol
- Structure
-
- IUPAC Name
- 4-(4,4,4-trifluoro-3-oxo-butanoyl)benzonitrile
- InChI
- InChI=1S/C11H6F3NO2/c12-11(13,14)10(17)5-9(16)8-3-1-7(6-15)2-4-8/h1-4H,5H2
- InChI Key
- AWPZUKQSQVGPHX-UHFFFAOYSA-N
- SMILES
- N#Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1
- Source
- ZINC000100640045
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 57.93 Å2 | LogP | 1.762 |
| LogS | -3.607 | LogD | 1.798 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.004 |
| HIA | 0.977 | F20 % | 0.992 |
| F30 % | 0.953 | Caco-2 | -4.468 |
| MDCK | -4.825 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.94 | PPB | 34.69 |
| VD | 1.731 | Fu | 1.114 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.969 | CYP1A2 substrate | 0.428 |
| CYP2A6 substrate | 0.685 | CYP2B6 substrate | 0.669 |
| CYP2C19 inhibitor | 0.398 | CYP2C19 substrate | 0.853 |
| CYP2C8 substrate | 0.647 | CYP2C9 inhibitor | 0.29 |
| CYP2C9 substrate | 0.627 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.157 | CYP2E1 substrate | 0.365 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.23 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.793 | CL | 9.238 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.338 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.135 | Rat Oral Acute Toxicity | 0.785 |
| FDAMDD | 0.951 | Skin Sensitization | 0.959 |
| Carcinogenicity | 0.293 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.936 | Respiratory Toxicity | 0.922 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.41 | IGC50 | 3.607 |
| LC50FM | 4.743 | LC50DM | 4.466 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.667 | NR-AR-LBD | 0.385 |
| NR-AhR | 0.012 | NR-Aromatase | 0.103 |
| NR-ER | 0.659 | NR-ER-LBD | 0.594 |
| NR-PPAR-gamma | 0.832 | SR-ARE | 0.02 |
| SR-ATAD5 | 0.622 | SR-HSE | 0.135 |
| SR-MMP | 0.909 | SR-p53 | 0.729 |
Similar covalent drugs
No similar covalent drugs found for this compound.