Compound information
- Natural Products
- ZC1626453
- Molecular Formula
- C16H16O2
- Molecular Weight
- 240.115029752 g/mol
- Structure
-
- IUPAC Name
- 4-(3,5-dimethyl-4-oxo-cyclohexa-2,5-dien-1-ylidene)-2,6-dimethyl-cyclohexa-2,5-dien-1-one
- InChI
- InChI=1S/C16H16O2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,1-4H3
- InChI Key
- QDRFIDSUGRGGAY-UHFFFAOYSA-N
- SMILES
- CC1=CC(=C2C=C(C)C(=O)C(C)=C2)C=C(C)C1=O
- Source
- ZINC000100039024
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 3.621 |
| LogS | -5.456 | LogD | 3.168 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.263 | Pgp substrate | 0.648 |
| HIA | 0.966 | F20 % | 0.857 |
| F30 % | 0.049 | Caco-2 | -4.8 |
| MDCK | -5.286 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.895 | PPB | -43.658 |
| VD | 1.293 | Fu | 1.073 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.287 |
| CYP2A6 substrate | 0.261 | CYP2B6 substrate | 0.348 |
| CYP2C19 inhibitor | 0.891 | CYP2C19 substrate | 0.506 |
| CYP2C8 substrate | 0.587 | CYP2C9 inhibitor | 0.997 |
| CYP2C9 substrate | 0.05 | CYP2D6 inhibitor | 0.77 |
| CYP2D6 substrate | 0.13 | CYP2E1 substrate | 0.265 |
| CYP3A4 inhibitor | 0.365 | CYP3A4 substrate | 0.067 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.594 | CL | 2.431 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.776 |
| Mutagenicity | 0.621 | Rat Oral Acute Toxicity | 0.998 |
| FDAMDD | 0.913 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.972 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.898 | Respiratory Toxicity | 0.978 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.001 | IGC50 | 3.356 |
| LC50FM | 7.248 | LC50DM | 6.383 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.046 | NR-AR-LBD | 0.936 |
| NR-AhR | 0.849 | NR-Aromatase | 0.956 |
| NR-ER | 0.259 | NR-ER-LBD | 0.595 |
| NR-PPAR-gamma | 0.931 | SR-ARE | 0.959 |
| SR-ATAD5 | 0.848 | SR-HSE | 0.885 |
| SR-MMP | 0.924 | SR-p53 | 0.949 |
Similar covalent drugs
No similar covalent drugs found for this compound.