Compound information
- Natural Products
- ZC658710
- Molecular Formula
- C11H8BrNO2
- Molecular Weight
- 264.973840596 g/mol
- Structure
-
- IUPAC Name
- 1-[(3-bromophenyl)methyl]pyrrole-2,5-dione
- InChI
- InChI=1S/C11H8BrNO2/c12-9-3-1-2-8(6-9)7-13-10(14)4-5-11(13)15/h1-6H,7H2
- InChI Key
- VFOWGSSDYZJMOT-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)N1Cc1cccc(Br)c1
- Source
- ZINC000048348018
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 37.38 Å2 | LogP | 2.542 |
| LogS | -3.432 | LogD | 2.836 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.162 | Pgp substrate | 0.024 |
| HIA | 0.967 | F20 % | 0.984 |
| F30 % | 0.921 | Caco-2 | -4.723 |
| MDCK | -4.709 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 94.781 |
| VD | 0.484 | Fu | 1.089 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.975 | CYP1A2 substrate | 0.693 |
| CYP2A6 substrate | 0.711 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.816 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.765 | CYP2C9 inhibitor | 0.895 |
| CYP2C9 substrate | 0.932 | CYP2D6 inhibitor | 0.119 |
| CYP2D6 substrate | 0.846 | CYP2E1 substrate | 0.954 |
| CYP3A4 inhibitor | 0.368 | CYP3A4 substrate | 0.833 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.712 | CL | 5.591 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.235 | Rat Oral Acute Toxicity | 0.502 |
| FDAMDD | 0.32 | Skin Sensitization | 0.921 |
| Carcinogenicity | 0.079 | Eye Corrosion | 0.252 |
| Eye Irritation | 0.956 | Respiratory Toxicity | 0.1 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.576 | IGC50 | 4.544 |
| LC50FM | 4.313 | LC50DM | 4.779 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.115 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.023 | NR-Aromatase | 0.229 |
| NR-ER | 0.294 | NR-ER-LBD | 0.418 |
| NR-PPAR-gamma | 0.851 | SR-ARE | 0.898 |
| SR-ATAD5 | 0.592 | SR-HSE | 0.908 |
| SR-MMP | 0.477 | SR-p53 | 0.673 |
Similar covalent drugs
No similar covalent drugs found for this compound.