Compound information
- Natural Products
- ZC761695
- Molecular Formula
- C14H12O2
- Molecular Weight
- 212.083729624 g/mol
- Structure
-
- IUPAC Name
- 2-(3,4-dimethylphenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C14H12O2/c1-9-3-4-11(7-10(9)2)13-8-12(15)5-6-14(13)16/h3-8H,1-2H3
- InChI Key
- CNTZMEBRQGEJNE-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C2=CC(=O)C=CC2=O)cc1C
- Source
- ZINC000000216039
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.798 |
| LogS | -3.736 | LogD | 3.087 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.739 | Pgp substrate | 0.021 |
| HIA | 0.962 | F20 % | 0.96 |
| F30 % | 0.943 | Caco-2 | -4.65 |
| MDCK | -4.33 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 87.485 |
| VD | 0.497 | Fu | 1.516 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.955 | CYP1A2 substrate | 0.624 |
| CYP2A6 substrate | 0.616 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.583 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.651 | CYP2C9 inhibitor | 0.742 |
| CYP2C9 substrate | 0.033 | CYP2D6 inhibitor | 0.511 |
| CYP2D6 substrate | 0.193 | CYP2E1 substrate | 0.477 |
| CYP3A4 inhibitor | 0.148 | CYP3A4 substrate | 0.096 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.673 | CL | 3.375 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.081 | Hepatotoxicity | 0.849 |
| Mutagenicity | 0.143 | Rat Oral Acute Toxicity | 0.933 |
| FDAMDD | 0.879 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.495 | Eye Corrosion | 0.432 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.948 | IGC50 | 5.172 |
| LC50FM | 6.509 | LC50DM | 6.147 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.189 | NR-AR-LBD | 0.533 |
| NR-AhR | 0.024 | NR-Aromatase | 0.816 |
| NR-ER | 0.427 | NR-ER-LBD | 0.518 |
| NR-PPAR-gamma | 0.87 | SR-ARE | 0.942 |
| SR-ATAD5 | 0.616 | SR-HSE | 0.846 |
| SR-MMP | 0.982 | SR-p53 | 0.797 |
Similar covalent drugs
No similar covalent drugs found for this compound.