Compound information
- Natural Products
- NACP113863
- Molecular Formula
- C11H9NO2
- Molecular Weight
- 187.063328528 g/mol
- Structure
-
- IUPAC Name
- 1-(o-tolyl)pyrrole-2,5-dione
- InChI
- InChI=1S/C11H9NO2/c1-8-4-2-3-5-9(8)12-10(13)6-7-11(12)14/h2-7H,1H3
- InChI Key
- QYOJZFBQEAZNEW-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)N1C=2C=CC=CC2C
- CAS
- 4067-01-0
- SuperClass
- Organoheterocyclic compounds
- Class
- Pyrrolines
- SubClass
- Phenylpyrrolines
- Source
- CNP0379516
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 37.38 Å2 | LogP | 1.216 |
| LogS | -2.719 | LogD | 1.423 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.028 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.872 | Caco-2 | -4.481 |
| MDCK | -4.449 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 75.534 |
| VD | 0.555 | Fu | 0.903 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.919 | CYP1A2 substrate | 0.593 |
| CYP2A6 substrate | 0.604 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.152 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.654 | CYP2C9 inhibitor | 0.142 |
| CYP2C9 substrate | 0.028 | CYP2D6 inhibitor | 0.061 |
| CYP2D6 substrate | 0.159 | CYP2E1 substrate | 0.717 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.725 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.705 | CL | 2.855 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.407 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.743 |
| FDAMDD | 0.244 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.403 | Eye Corrosion | 0.048 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.081 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.641 | IGC50 | 3.736 |
| LC50FM | 4.161 | LC50DM | 3.241 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.372 | NR-AR-LBD | 0.362 |
| NR-AhR | 0.022 | NR-Aromatase | 0.29 |
| NR-ER | 0.215 | NR-ER-LBD | 0.432 |
| NR-PPAR-gamma | 0.665 | SR-ARE | 0.882 |
| SR-ATAD5 | 0.421 | SR-HSE | 0.805 |
| SR-MMP | 0.603 | SR-p53 | 0.741 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.