Compound information
- Natural Products
- ZC471632
- Molecular Formula
- C10H6BrNO2
- Molecular Weight
- 250.958190532 g/mol
- Structure
-
- IUPAC Name
- 1-(2-bromophenyl)pyrrole-2,5-dione
- InChI
- InChI=1S/C10H6BrNO2/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(12)14/h1-6H
- InChI Key
- ZTHZEDRPKCLGAR-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)N1c1ccccc1Br
- Source
- ZINC000000098654
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 37.38 Å2 | LogP | 1.404 |
| LogS | -3.101 | LogD | 1.732 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.085 | Pgp substrate | 0.004 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.872 | Caco-2 | -4.552 |
| MDCK | -4.503 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 80.302 |
| VD | 0.535 | Fu | 0.729 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.576 |
| CYP2A6 substrate | 0.559 | CYP2B6 substrate | 0.641 |
| CYP2C19 inhibitor | 0.18 | CYP2C19 substrate | 0.719 |
| CYP2C8 substrate | 0.645 | CYP2C9 inhibitor | 0.252 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.072 |
| CYP2D6 substrate | 0.151 | CYP2E1 substrate | 0.693 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.761 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.675 | CL | 1.657 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.079 | Rat Oral Acute Toxicity | 0.785 |
| FDAMDD | 0.281 | Skin Sensitization | 0.63 |
| Carcinogenicity | 0.484 | Eye Corrosion | 0.182 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.161 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.615 | IGC50 | 4.177 |
| LC50FM | 4.798 | LC50DM | 4.638 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.366 | NR-AR-LBD | 0.366 |
| NR-AhR | 0.147 | NR-Aromatase | 0.249 |
| NR-ER | 0.239 | NR-ER-LBD | 0.462 |
| NR-PPAR-gamma | 0.685 | SR-ARE | 0.889 |
| SR-ATAD5 | 0.452 | SR-HSE | 0.85 |
| SR-MMP | 0.754 | SR-p53 | 0.774 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.