Compound information
- Natural Products
- ZC288881
- Molecular Formula
- C12H10FNO2
- Molecular Weight
- 219.06955678 g/mol
- Structure
-
- IUPAC Name
- 1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
- InChI
- InChI=1S/C12H10FNO2/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(14)16/h1-6H,7-8H2
- InChI Key
- FRAZLHQYPSVWQV-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)N1CCc1ccc(F)cc1
- Source
- ZINC000019972231
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 | 1.881 |
| LogS | -3.175 | LogD | 2.046 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.711 | Pgp substrate | 0.074 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.946 | Caco-2 | -4.686 |
| MDCK | -4.552 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 90.188 |
| VD | 0.997 | Fu | 1.198 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.646 |
| CYP2A6 substrate | 0.335 | CYP2B6 substrate | 0.57 |
| CYP2C19 inhibitor | 0.483 | CYP2C19 substrate | 0.628 |
| CYP2C8 substrate | 0.743 | CYP2C9 inhibitor | 0.14 |
| CYP2C9 substrate | 0.127 | CYP2D6 inhibitor | 0.408 |
| CYP2D6 substrate | 0.414 | CYP2E1 substrate | 0.391 |
| CYP3A4 inhibitor | 0.032 | CYP3A4 substrate | 0.581 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.354 | CL | 6.497 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.846 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.596 |
| FDAMDD | 0.386 | Skin Sensitization | 0.895 |
| Carcinogenicity | 0.895 | Eye Corrosion | 0.016 |
| Eye Irritation | 0.965 | Respiratory Toxicity | 0.024 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.531 | IGC50 | 3.213 |
| LC50FM | 2.917 | LC50DM | 3.409 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.095 | NR-AR-LBD | 0.265 |
| NR-AhR | 0.022 | NR-Aromatase | 0.186 |
| NR-ER | 0.335 | NR-ER-LBD | 0.449 |
| NR-PPAR-gamma | 0.845 | SR-ARE | 0.86 |
| SR-ATAD5 | 0.602 | SR-HSE | 0.875 |
| SR-MMP | 0.158 | SR-p53 | 0.67 |
Similar covalent drugs
No similar covalent drugs found for this compound.