Compound information
- Natural Products
- ZC183906
- Molecular Formula
- C10H6FNO2
- Molecular Weight
- 191.038256652 g/mol
- Structure
-
- IUPAC Name
- 1-(2-fluorophenyl)pyrrole-2,5-dione
- InChI
- InChI=1S/C10H6FNO2/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(12)14/h1-6H
- InChI Key
- XKQAFSGPGGEGPU-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)N1c1ccccc1F
- Source
- ZINC000003885905
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 | 1.132 |
| LogS | -2.708 | LogD | 1.372 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.006 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.88 | Caco-2 | -4.485 |
| MDCK | -4.477 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 66.468 |
| VD | 0.585 | Fu | 0.742 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.951 | CYP1A2 substrate | 0.58 |
| CYP2A6 substrate | 0.575 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.122 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.646 | CYP2C9 inhibitor | 0.194 |
| CYP2C9 substrate | 0.032 | CYP2D6 inhibitor | 0.07 |
| CYP2D6 substrate | 0.166 | CYP2E1 substrate | 0.699 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.793 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.659 | CL | 2.761 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.921 |
| Mutagenicity | 0.117 | Rat Oral Acute Toxicity | 0.788 |
| FDAMDD | 0.304 | Skin Sensitization | 0.846 |
| Carcinogenicity | 0.736 | Eye Corrosion | 0.026 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.136 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.564 | IGC50 | 3.776 |
| LC50FM | 4.306 | LC50DM | 4.173 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.382 | NR-AR-LBD | 0.364 |
| NR-AhR | 0.043 | NR-Aromatase | 0.286 |
| NR-ER | 0.222 | NR-ER-LBD | 0.44 |
| NR-PPAR-gamma | 0.666 | SR-ARE | 0.895 |
| SR-ATAD5 | 0.432 | SR-HSE | 0.799 |
| SR-MMP | 0.596 | SR-p53 | 0.746 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.