Compound information
- Natural Products
- ZC803113
- Molecular Formula
- C12H8F3NO3
- Molecular Weight
- 271.045627776 g/mol
- Structure
-
- IUPAC Name
- 1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2,5-dione
- InChI
- InChI=1S/C12H8F3NO3/c13-12(14,15)19-9-3-1-8(2-4-9)7-16-10(17)5-6-11(16)18/h1-6H,7H2
- InChI Key
- FCZWAEMVIQIVEH-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)N1Cc1ccc(OC(F)(F)F)cc1
- Source
- ZINC000039319959
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.61 Å2 | LogP | 3.156 |
| LogS | -4.029 | LogD | 3.252 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.067 | Pgp substrate | 0.002 |
| HIA | 0.971 | F20 % | 0.991 |
| F30 % | 0.935 | Caco-2 | -4.735 |
| MDCK | -4.632 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.789 | PPB | 83.551 |
| VD | 2.528 | Fu | 1.588 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.638 |
| CYP2A6 substrate | 0.564 | CYP2B6 substrate | 0.594 |
| CYP2C19 inhibitor | 0.395 | CYP2C19 substrate | 0.925 |
| CYP2C8 substrate | 0.715 | CYP2C9 inhibitor | 0.772 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.694 | CYP2E1 substrate | 0.875 |
| CYP3A4 inhibitor | 0.029 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.375 | CL | 10.909 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.036 | Hepatotoxicity | 0.21 |
| Mutagenicity | 0.653 | Rat Oral Acute Toxicity | 0.325 |
| FDAMDD | 0.325 | Skin Sensitization | 0.47 |
| Carcinogenicity | 0.443 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.09 | Respiratory Toxicity | 0.15 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.759 | IGC50 | 3.952 |
| LC50FM | 4.401 | LC50DM | 5.027 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.16 | NR-AR-LBD | 0.281 |
| NR-AhR | 0.028 | NR-Aromatase | 0.639 |
| NR-ER | 0.495 | NR-ER-LBD | 0.511 |
| NR-PPAR-gamma | 0.895 | SR-ARE | 0.859 |
| SR-ATAD5 | 0.606 | SR-HSE | 0.915 |
| SR-MMP | 0.284 | SR-p53 | 0.86 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.