Compound information
- Natural Products
- ZC444243
- Molecular Formula
- C10H6INO2
- Molecular Weight
- 298.944326432 g/mol
- Structure
-
- IUPAC Name
- 1-(2-iodophenyl)pyrrole-2,5-dione
- InChI
- InChI=1S/C10H6INO2/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(12)14/h1-6H
- InChI Key
- AAZGPNZTJLHQJM-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)N1c1ccccc1I
- Source
- ZINC000000179533
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 37.38 Å2 | LogP | 1.657 |
| LogS | -3.602 | LogD | 1.831 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.121 | Pgp substrate | 0.008 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.865 | Caco-2 | -4.51 |
| MDCK | -4.46 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.987 | PPB | 89.945 |
| VD | 0.509 | Fu | 1.041 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.565 |
| CYP2A6 substrate | 0.547 | CYP2B6 substrate | 0.639 |
| CYP2C19 inhibitor | 0.099 | CYP2C19 substrate | 0.74 |
| CYP2C8 substrate | 0.623 | CYP2C9 inhibitor | 0.255 |
| CYP2C9 substrate | 0.025 | CYP2D6 inhibitor | 0.069 |
| CYP2D6 substrate | 0.144 | CYP2E1 substrate | 0.715 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.785 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.687 | CL | 0.632 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.31 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.661 |
| FDAMDD | 0.211 | Skin Sensitization | 0.97 |
| Carcinogenicity | 0.257 | Eye Corrosion | 0.019 |
| Eye Irritation | 0.925 | Respiratory Toxicity | 0.168 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.602 | IGC50 | 4.182 |
| LC50FM | 4.803 | LC50DM | 4.611 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.36 | NR-AR-LBD | 0.347 |
| NR-AhR | 0.11 | NR-Aromatase | 0.203 |
| NR-ER | 0.25 | NR-ER-LBD | 0.473 |
| NR-PPAR-gamma | 0.715 | SR-ARE | 0.92 |
| SR-ATAD5 | 0.451 | SR-HSE | 0.833 |
| SR-MMP | 0.725 | SR-p53 | 0.82 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.