Compound information
- Natural Products
- ZC283942
- Molecular Formula
- C12H10FNO2
- Molecular Weight
- 219.06955678 g/mol
- Structure
-
- IUPAC Name
- 1-[2-(2-fluorophenyl)ethyl]pyrrole-2,5-dione
- InChI
- InChI=1S/C12H10FNO2/c13-10-4-2-1-3-9(10)7-8-14-11(15)5-6-12(14)16/h1-6H,7-8H2
- InChI Key
- WBFDEBZQIDMVBP-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)N1CCc1ccccc1F
- Source
- ZINC000019972240
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 37.38 Å2 | LogP | 1.872 |
| LogS | -2.842 | LogD | 2.133 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.137 | Pgp substrate | 0.068 |
| HIA | 0.964 | F20 % | 0.987 |
| F30 % | 0.714 | Caco-2 | -4.68 |
| MDCK | -4.566 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.989 | PPB | 86.218 |
| VD | 0.982 | Fu | 1.323 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.604 |
| CYP2A6 substrate | 0.349 | CYP2B6 substrate | 0.561 |
| CYP2C19 inhibitor | 0.543 | CYP2C19 substrate | 0.667 |
| CYP2C8 substrate | 0.649 | CYP2C9 inhibitor | 0.118 |
| CYP2C9 substrate | 0.123 | CYP2D6 inhibitor | 0.15 |
| CYP2D6 substrate | 0.236 | CYP2E1 substrate | 0.387 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.838 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.508 | CL | 5.436 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.653 |
| Mutagenicity | 0.058 | Rat Oral Acute Toxicity | 0.591 |
| FDAMDD | 0.493 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.892 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.065 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.502 | IGC50 | 3.385 |
| LC50FM | 3.422 | LC50DM | 3.988 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.119 | NR-AR-LBD | 0.274 |
| NR-AhR | 0.043 | NR-Aromatase | 0.184 |
| NR-ER | 0.371 | NR-ER-LBD | 0.46 |
| NR-PPAR-gamma | 0.827 | SR-ARE | 0.857 |
| SR-ATAD5 | 0.596 | SR-HSE | 0.873 |
| SR-MMP | 0.201 | SR-p53 | 0.728 |
Similar covalent drugs
No similar covalent drugs found for this compound.