Compound information
- Natural Products
- ZC1731625
- Molecular Formula
- C17H14O3
- Molecular Weight
- 266.094294308 g/mol
- Structure
-
- IUPAC Name
- 1,5-diphenylpentane-1,3,5-trione
- InChI
- InChI=1S/C17H14O3/c18-15(11-16(19)13-7-3-1-4-8-13)12-17(20)14-9-5-2-6-10-14/h1-10H,11-12H2
- InChI Key
- MUNGMRPYTCHBFX-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)c1ccccc1)CC(=O)c1ccccc1
- Source
- ZINC000100478311
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 51.21 Å2 | LogP | 2.262 |
| LogS | -4.367 | LogD | 1.819 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.021 |
| HIA | 0.981 | F20 % | 0.99 |
| F30 % | 0.813 | Caco-2 | -4.431 |
| MDCK | -4.566 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 41.35 |
| VD | 1.16 | Fu | 0.925 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.852 | CYP1A2 substrate | 0.528 |
| CYP2A6 substrate | 0.642 | CYP2B6 substrate | 0.769 |
| CYP2C19 inhibitor | 0.784 | CYP2C19 substrate | 0.899 |
| CYP2C8 substrate | 0.696 | CYP2C9 inhibitor | 0.861 |
| CYP2C9 substrate | 0.043 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.481 | CYP2E1 substrate | 0.194 |
| CYP3A4 inhibitor | 0.084 | CYP3A4 substrate | 0.544 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.97 | CL | 6.34 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.535 |
| Mutagenicity | 0.04 | Rat Oral Acute Toxicity | 0.873 |
| FDAMDD | 0.201 | Skin Sensitization | 0.942 |
| Carcinogenicity | 0.603 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.907 | Respiratory Toxicity | 0.264 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.13 | IGC50 | 4.343 |
| LC50FM | 5.41 | LC50DM | 4.254 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.312 | NR-AR-LBD | 0.691 |
| NR-AhR | 0.505 | NR-Aromatase | 0.053 |
| NR-ER | 0.739 | NR-ER-LBD | 0.373 |
| NR-PPAR-gamma | 0.799 | SR-ARE | 0.081 |
| SR-ATAD5 | 0.714 | SR-HSE | 0.116 |
| SR-MMP | 0.552 | SR-p53 | 0.074 |
Similar covalent drugs
No similar covalent drugs found for this compound.