Compound information
- Natural Products
- ZC348103
- Molecular Formula
- C16H16O6
- Molecular Weight
- 304.094688232 g/mol
- Structure
-
- IUPAC Name
- 4-(3,5-dimethoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)-2,6-dimethoxy-cyclohexa-2,5-dien-1-one
- InChI
- InChI=1S/C16H16O6/c1-19-11-5-9(6-12(20-2)15(11)17)10-7-13(21-3)16(18)14(8-10)22-4/h5-8H,1-4H3
- InChI Key
- WASNBVDBYSQBPH-UHFFFAOYSA-N
- SMILES
- COC1=CC(=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O
- Source
- ZINC000064633529
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 71.06 Å2 | LogP | 1.425 |
| LogS | -4.901 | LogD | 2.682 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.255 | Pgp substrate | 0.003 |
| HIA | 0.956 | F20 % | 0.0 |
| F30 % | 0.0 | Caco-2 | -5.538 |
| MDCK | -4.283 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 79.483 |
| VD | 1.467 | Fu | 0.995 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.141 |
| CYP2A6 substrate | 0.256 | CYP2B6 substrate | 0.332 |
| CYP2C19 inhibitor | 0.666 | CYP2C19 substrate | 0.517 |
| CYP2C8 substrate | 0.524 | CYP2C9 inhibitor | 0.799 |
| CYP2C9 substrate | 0.044 | CYP2D6 inhibitor | 0.116 |
| CYP2D6 substrate | 0.115 | CYP2E1 substrate | 0.181 |
| CYP3A4 inhibitor | 0.76 | CYP3A4 substrate | 0.027 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.592 | CL | 7.263 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.533 |
| Mutagenicity | 0.909 | Rat Oral Acute Toxicity | 0.987 |
| FDAMDD | 0.787 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.939 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.621 | Respiratory Toxicity | 0.794 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.158 | IGC50 | 3.42 |
| LC50FM | 6.755 | LC50DM | 5.846 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.175 | NR-AR-LBD | 0.783 |
| NR-AhR | 0.009 | NR-Aromatase | 0.837 |
| NR-ER | 0.218 | NR-ER-LBD | 0.491 |
| NR-PPAR-gamma | 0.889 | SR-ARE | 0.294 |
| SR-ATAD5 | 0.75 | SR-HSE | 0.76 |
| SR-MMP | 0.989 | SR-p53 | 0.928 |
Similar covalent drugs
No similar covalent drugs found for this compound.