Compound information
- Natural Products
- ZC728316
- Molecular Formula
- C11H12O2
- Molecular Weight
- 176.083729624 g/mol
- Structure
-
- IUPAC Name
- 1-phenylpentane-1,4-dione
- InChI
- InChI=1S/C11H12O2/c1-9(12)7-8-11(13)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
- InChI Key
- RBLXWIPBPPVLPU-UHFFFAOYSA-N
- SMILES
- CC(=O)CCC(=O)c1ccccc1
- Source
- ZINC000002575259
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.094 |
| LogS | -1.79 | LogD | 1.313 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.475 | Pgp substrate | 0.011 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.924 | Caco-2 | -4.297 |
| MDCK | -4.165 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 37.295 |
| VD | 1.093 | Fu | 0.43 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.952 | CYP1A2 substrate | 0.333 |
| CYP2A6 substrate | 0.388 | CYP2B6 substrate | 0.556 |
| CYP2C19 inhibitor | 0.17 | CYP2C19 substrate | 0.66 |
| CYP2C8 substrate | 0.588 | CYP2C9 inhibitor | 0.134 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.101 | CYP2E1 substrate | 0.168 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.103 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.852 | CL | 6.341 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.723 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.041 |
| FDAMDD | 0.233 | Skin Sensitization | 0.055 |
| Carcinogenicity | 0.06 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.975 | Respiratory Toxicity | 0.081 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.383 | IGC50 | 2.738 |
| LC50FM | 3.717 | LC50DM | 2.848 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.1 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.005 | NR-Aromatase | 0.038 |
| NR-ER | 0.384 | NR-ER-LBD | 0.242 |
| NR-PPAR-gamma | 0.311 | SR-ARE | 0.039 |
| SR-ATAD5 | 0.382 | SR-HSE | 0.064 |
| SR-MMP | 0.011 | SR-p53 | 0.013 |
Similar covalent drugs
No similar covalent drugs found for this compound.