Inhibitor information
- Natural Products
- ZC100811
- Molecular Formula
- C12H10O6
- Molecular Weight
- 250.04773804 g/mol
- Structure
-
- IUPAC Name
- methyl 3-methoxy-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate
- InChI
- InChI=1S/C12H10O6/c1-16-9-8(10(14)17-2)12(18-11(9)15)5-3-7(13)4-6-12/h3-6H,1-2H3
- InChI Key
- YQBSITHZZJCGGU-UHFFFAOYSA-N
- SMILES
- COC(=O)C1=C(OC)C(=O)OC12C=CC(=O)C=C2
- Source
- ZINC000003883389
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 78.9 | LogP | 0.492 |
| LogS | -1.838 | LogD | 1.614 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.6 | Pgp substrate | 0.001 |
| HIA | 0.954 | F20 % | 0.0 |
| F30 % | 0.003 | Caco-2 | -4.806 |
| MDCK | -4.286 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.973 | PPB | 60.118 |
| VD | 1.334 | Fu | 0.55 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.413 | CYP1A2 substrate | 0.305 |
| CYP2A6 substrate | 0.571 | CYP2B6 substrate | 0.513 |
| CYP2C19 inhibitor | 0.344 | CYP2C19 substrate | 0.578 |
| CYP2C8 substrate | 0.347 | CYP2C9 inhibitor | 0.075 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.203 | CYP2E1 substrate | 0.502 |
| CYP3A4 inhibitor | 0.478 | CYP3A4 substrate | 0.131 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.886 | CL | 7.982 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.053 | Hepatotoxicity | 0.861 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.087 |
| FDAMDD | 0.663 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.044 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.902 | Respiratory Toxicity | 0.675 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.595 | IGC50 | 4.534 |
| LC50FM | 4.991 | LC50DM | 5.677 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.619 | NR-AR-LBD | 0.939 |
| NR-AhR | 0.054 | NR-Aromatase | 0.744 |
| NR-ER | 0.256 | NR-ER-LBD | 0.477 |
| NR-PPAR-gamma | 0.706 | SR-ARE | 0.971 |
| SR-ATAD5 | 0.564 | SR-HSE | 0.945 |
| SR-MMP | 0.083 | SR-p53 | 0.937 |