Compound information
- Natural Products
- NACP81615
- Molecular Formula
- C11H9NO2
- Molecular Weight
- 187.063328528 g/mol
- Structure
-
- IUPAC Name
- 1-benzylpyrrole-2,5-dione
- InChI
- InChI=1S/C11H9NO2/c13-10-6-7-11(14)12(10)8-9-4-2-1-3-5-9/h1-7H,8H2
- InChI Key
- MKRBAPNEJMFMHU-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)N1CC=2C=CC=CC2
- CAS
- 1631-26-1
- SuperClass
- Organoheterocyclic compounds
- Class
- Pyrrolidines
- SubClass
- Pyrrolidones
- Source
- CNP0071143
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 37.38 Å2 | LogP | 1.578 |
| LogS | -2.476 | LogD | 1.584 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.095 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.985 |
| F30 % | 0.489 | Caco-2 | -4.623 |
| MDCK | -4.472 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 69.948 |
| VD | 0.846 | Fu | 0.758 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.674 |
| CYP2A6 substrate | 0.668 | CYP2B6 substrate | 0.68 |
| CYP2C19 inhibitor | 0.236 | CYP2C19 substrate | 0.684 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.611 |
| CYP2C9 substrate | 0.809 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.388 | CYP2E1 substrate | 0.675 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.64 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.795 | CL | 6.72 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.096 |
| Mutagenicity | 0.028 | Rat Oral Acute Toxicity | 0.407 |
| FDAMDD | 0.209 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.169 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.072 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.48 | IGC50 | 3.447 |
| LC50FM | 3.438 | LC50DM | 4.104 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.129 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.017 | NR-Aromatase | 0.2 |
| NR-ER | 0.372 | NR-ER-LBD | 0.451 |
| NR-PPAR-gamma | 0.828 | SR-ARE | 0.915 |
| SR-ATAD5 | 0.591 | SR-HSE | 0.89 |
| SR-MMP | 0.441 | SR-p53 | 0.716 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.