Compound information
- Natural Products
- ZC2345611
- Molecular Formula
- C16H11F3O2
- Molecular Weight
- 292.071114252 g/mol
- Structure
-
- IUPAC Name
- 4,4,4-trifluoro-1-(4-phenylphenyl)butane-1,3-dione
- InChI
- InChI=1S/C16H11F3O2/c17-16(18,19)15(21)10-14(20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2
- InChI Key
- ZLQXJKTXGNVKQB-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1
- Source
- ZINC000100719561
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 3.477 |
| LogS | -5.118 | LogD | 3.193 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.61 |
| HIA | 0.977 | F20 % | 0.988 |
| F30 % | 0.955 | Caco-2 | -4.437 |
| MDCK | -4.623 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.565 | PPB | 53.982 |
| VD | 1.742 | Fu | 1.863 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.482 |
| CYP2A6 substrate | 0.681 | CYP2B6 substrate | 0.748 |
| CYP2C19 inhibitor | 0.779 | CYP2C19 substrate | 0.945 |
| CYP2C8 substrate | 0.77 | CYP2C9 inhibitor | 0.833 |
| CYP2C9 substrate | 0.963 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.434 | CYP2E1 substrate | 0.39 |
| CYP3A4 inhibitor | 0.046 | CYP3A4 substrate | 0.636 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.498 | CL | 9.7 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.052 | Rat Oral Acute Toxicity | 0.697 |
| FDAMDD | 0.521 | Skin Sensitization | 0.421 |
| Carcinogenicity | 0.571 | Eye Corrosion | 0.9 |
| Eye Irritation | 0.901 | Respiratory Toxicity | 0.942 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.18 | IGC50 | 4.569 |
| LC50FM | 5.942 | LC50DM | 6.013 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.784 | NR-AR-LBD | 0.43 |
| NR-AhR | 0.798 | NR-Aromatase | 0.172 |
| NR-ER | 0.902 | NR-ER-LBD | 0.798 |
| NR-PPAR-gamma | 0.924 | SR-ARE | 0.427 |
| SR-ATAD5 | 0.749 | SR-HSE | 0.369 |
| SR-MMP | 0.952 | SR-p53 | 0.759 |
Similar covalent drugs
No similar covalent drugs found for this compound.