Compound information
- Natural Products
- ZC3022117
- Molecular Formula
- C28H22O6
- Molecular Weight
- 454.141638424 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(3,5-dioxo-5-phenyl-pentanoyl)phenyl]-5-phenyl-pentane-1,3,5-trione
- InChI
- InChI=1S/C28H22O6/c29-23(15-25(31)19-7-3-1-4-8-19)17-27(33)21-11-13-22(14-12-21)28(34)18-24(30)16-26(32)20-9-5-2-6-10-20/h1-14H,15-18H2
- InChI Key
- NVISZNPRCZVECN-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)c1ccccc1)CC(=O)c1ccc(C(=O)CC(=O)CC(=O)c2ccccc2)cc1
- Source
- ZINC000004878300
Warheads
- Carbonyl
-
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 34 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 12 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 102.42 Å2 | LogP | 3.056 |
| LogS | -6.061 | LogD | 2.216 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.914 |
| HIA | 0.991 | F20 % | 0.99 |
| F30 % | 0.088 | Caco-2 | -4.554 |
| MDCK | -4.746 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 42.928 |
| VD | 1.264 | Fu | 1.742 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.135 | CYP1A2 substrate | 0.419 |
| CYP2A6 substrate | 0.478 | CYP2B6 substrate | 0.737 |
| CYP2C19 inhibitor | 0.547 | CYP2C19 substrate | 0.899 |
| CYP2C8 substrate | 0.796 | CYP2C9 inhibitor | 0.904 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.051 |
| CYP2D6 substrate | 0.432 | CYP2E1 substrate | 0.271 |
| CYP3A4 inhibitor | 0.259 | CYP3A4 substrate | 0.874 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.973 | CL | 2.497 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.048 | Hepatotoxicity | 0.59 |
| Mutagenicity | 0.314 | Rat Oral Acute Toxicity | 0.99 |
| FDAMDD | 0.297 | Skin Sensitization | 0.574 |
| Carcinogenicity | 0.896 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.018 | Respiratory Toxicity | 0.35 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.026 | IGC50 | 5.418 |
| LC50FM | 5.988 | LC50DM | 5.117 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.451 | NR-AR-LBD | 0.981 |
| NR-AhR | 0.802 | NR-Aromatase | 0.047 |
| NR-ER | 0.853 | NR-ER-LBD | 0.578 |
| NR-PPAR-gamma | 0.895 | SR-ARE | 0.768 |
| SR-ATAD5 | 0.874 | SR-HSE | 0.256 |
| SR-MMP | 0.93 | SR-p53 | 0.648 |
Similar covalent drugs
No similar covalent drugs found for this compound.