Compound information
- Natural Products
- ZC2068190
- Molecular Formula
- C18H12O3
- Molecular Weight
- 276.078644244 g/mol
- Structure
-
- IUPAC Name
- 2-(4-phenoxyphenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C18H12O3/c19-14-8-11-18(20)17(12-14)13-6-9-16(10-7-13)21-15-4-2-1-3-5-15/h1-12H
- InChI Key
- QNFADEUCTPASBF-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(c2ccc(Oc3ccccc3)cc2)=C1
- Source
- ZINC000103690836
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 3.401 |
| LogS | -4.985 | LogD | 3.624 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.12 | Pgp substrate | 0.004 |
| HIA | 0.96 | F20 % | 0.989 |
| F30 % | 0.653 | Caco-2 | -4.873 |
| MDCK | -4.506 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.942 | PPB | 81.421 |
| VD | 0.746 | Fu | 1.964 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.965 | CYP1A2 substrate | 0.581 |
| CYP2A6 substrate | 0.508 | CYP2B6 substrate | 0.669 |
| CYP2C19 inhibitor | 0.729 | CYP2C19 substrate | 0.672 |
| CYP2C8 substrate | 0.626 | CYP2C9 inhibitor | 0.988 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.185 |
| CYP2D6 substrate | 0.118 | CYP2E1 substrate | 0.405 |
| CYP3A4 inhibitor | 0.078 | CYP3A4 substrate | 0.298 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.759 | CL | 4.472 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.048 | Hepatotoxicity | 0.195 |
| Mutagenicity | 0.044 | Rat Oral Acute Toxicity | 0.763 |
| FDAMDD | 0.923 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.585 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.943 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.013 | IGC50 | 5.599 |
| LC50FM | 6.797 | LC50DM | 6.101 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.336 | NR-AR-LBD | 0.43 |
| NR-AhR | 0.521 | NR-Aromatase | 0.88 |
| NR-ER | 0.839 | NR-ER-LBD | 0.656 |
| NR-PPAR-gamma | 0.905 | SR-ARE | 0.959 |
| SR-ATAD5 | 0.711 | SR-HSE | 0.88 |
| SR-MMP | 0.986 | SR-p53 | 0.876 |
Similar covalent drugs
No similar covalent drugs found for this compound.