Compound information
- Natural Products
- ZC853864
- Molecular Formula
- C12H7IO2
- Molecular Weight
- 309.949077464 g/mol
- Structure
-
- IUPAC Name
- 2-(4-iodophenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C12H7IO2/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H
- InChI Key
- GJVKVMMYMKDZMO-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(c2ccc(I)cc2)=C1
- Source
- ZINC000103690879
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 3.148 |
| LogS | -4.008 | LogD | 2.894 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.323 | Pgp substrate | 0.005 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.936 | Caco-2 | -4.733 |
| MDCK | -4.366 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 88.466 |
| VD | 0.309 | Fu | 1.494 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.549 |
| CYP2A6 substrate | 0.467 | CYP2B6 substrate | 0.566 |
| CYP2C19 inhibitor | 0.536 | CYP2C19 substrate | 0.745 |
| CYP2C8 substrate | 0.643 | CYP2C9 inhibitor | 0.867 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.766 |
| CYP2D6 substrate | 0.207 | CYP2E1 substrate | 0.469 |
| CYP3A4 inhibitor | 0.029 | CYP3A4 substrate | 0.171 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.624 | CL | 2.115 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.879 | Hepatotoxicity | 0.761 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.894 |
| FDAMDD | 0.863 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.691 | Eye Corrosion | 0.68 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.961 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.021 | IGC50 | 5.458 |
| LC50FM | 6.339 | LC50DM | 6.43 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.142 | NR-AR-LBD | 0.548 |
| NR-AhR | 0.059 | NR-Aromatase | 0.725 |
| NR-ER | 0.511 | NR-ER-LBD | 0.6 |
| NR-PPAR-gamma | 0.908 | SR-ARE | 0.955 |
| SR-ATAD5 | 0.618 | SR-HSE | 0.879 |
| SR-MMP | 0.983 | SR-p53 | 0.865 |
Similar covalent drugs
No similar covalent drugs found for this compound.