Compound information
- Natural Products
- ZC286417
- Molecular Formula
- C11H10O4
- Molecular Weight
- 206.0579088 g/mol
- Structure
-
- IUPAC Name
- 3,5-dioxo-5-phenyl-pentanoic acid
- InChI
- InChI=1S/C11H10O4/c12-9(7-11(14)15)6-10(13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)
- InChI Key
- RTPQHRPDDDCSGE-UHFFFAOYSA-N
- SMILES
- O=C(O)CC(=O)CC(=O)c1ccccc1
- Source
- ZINC000075612381
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.44 Å2 | LogP | 0.986 |
| LogS | -2.242 | LogD | -0.741 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.002 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.488 | Caco-2 | -4.884 |
| MDCK | -4.935 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.968 | PPB | 30.287 |
| VD | 0.31 | Fu | 0.123 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.352 |
| CYP2A6 substrate | 0.442 | CYP2B6 substrate | 0.604 |
| CYP2C19 inhibitor | 0.101 | CYP2C19 substrate | 0.732 |
| CYP2C8 substrate | 0.647 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.121 | CYP2E1 substrate | 0.157 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.029 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.983 | CL | 4.745 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.448 |
| Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.546 |
| FDAMDD | 0.019 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.404 | Eye Corrosion | 0.052 |
| Eye Irritation | 0.908 | Respiratory Toxicity | 0.25 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.187 | IGC50 | 2.699 |
| LC50FM | 4.099 | LC50DM | 3.729 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.178 | NR-AR-LBD | 0.54 |
| NR-AhR | 0.02 | NR-Aromatase | 0.034 |
| NR-ER | 0.243 | NR-ER-LBD | 0.227 |
| NR-PPAR-gamma | 0.709 | SR-ARE | 0.044 |
| SR-ATAD5 | 0.361 | SR-HSE | 0.056 |
| SR-MMP | 0.019 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.