Compound information
- Natural Products
- ZC1690907
- Molecular Formula
- C18H16O4
- Molecular Weight
- 296.104858992 g/mol
- Structure
-
- IUPAC Name
- 1-(4-methoxyphenyl)-5-phenyl-pentane-1,3,5-trione
- InChI
- InChI=1S/C18H16O4/c1-22-16-9-7-14(8-10-16)18(21)12-15(19)11-17(20)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
- InChI Key
- LNAFUYNMMGWAEX-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)CC(=O)CC(=O)c2ccccc2)cc1
- Source
- ZINC000100286444
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 60.44 Å2 | LogP | 2.445 |
| LogS | -5.099 | LogD | 2.041 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.052 | Pgp substrate | 0.02 |
| HIA | 0.982 | F20 % | 0.99 |
| F30 % | 0.784 | Caco-2 | -4.492 |
| MDCK | -4.618 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 34.861 |
| VD | 1.216 | Fu | 0.988 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.561 |
| CYP2A6 substrate | 0.623 | CYP2B6 substrate | 0.732 |
| CYP2C19 inhibitor | 0.793 | CYP2C19 substrate | 0.933 |
| CYP2C8 substrate | 0.768 | CYP2C9 inhibitor | 0.957 |
| CYP2C9 substrate | 0.25 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.749 | CYP2E1 substrate | 0.185 |
| CYP3A4 inhibitor | 0.158 | CYP3A4 substrate | 0.432 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.962 | CL | 8.943 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.674 |
| Mutagenicity | 0.036 | Rat Oral Acute Toxicity | 0.83 |
| FDAMDD | 0.256 | Skin Sensitization | 0.492 |
| Carcinogenicity | 0.728 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.436 | Respiratory Toxicity | 0.233 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.208 | IGC50 | 4.388 |
| LC50FM | 5.648 | LC50DM | 4.431 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.394 | NR-AR-LBD | 0.753 |
| NR-AhR | 0.707 | NR-Aromatase | 0.043 |
| NR-ER | 0.842 | NR-ER-LBD | 0.426 |
| NR-PPAR-gamma | 0.815 | SR-ARE | 0.303 |
| SR-ATAD5 | 0.788 | SR-HSE | 0.094 |
| SR-MMP | 0.59 | SR-p53 | 0.273 |
Similar covalent drugs
No similar covalent drugs found for this compound.