Compound information
- Natural Products
- ZC87979
- Molecular Formula
- C12H9NO4
- Molecular Weight
- 231.053157768 g/mol
- Structure
-
- IUPAC Name
- 1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2,5-dione
- InChI
- InChI=1S/C12H9NO4/c14-11-3-4-12(15)13(11)6-8-1-2-9-10(5-8)17-7-16-9/h1-5H,6-7H2
- InChI Key
- MRIPBMLVEZJCCW-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)N1Cc1ccc2c(c1)OCO2
- Source
- ZINC000000097937
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 55.84 Å2 | LogP | 1.267 |
| LogS | -3.121 | LogD | 1.417 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.097 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.958 |
| F30 % | 0.384 | Caco-2 | -4.627 |
| MDCK | -4.516 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.98 | PPB | 81.26 |
| VD | 0.724 | Fu | 0.786 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.974 | CYP1A2 substrate | 0.666 |
| CYP2A6 substrate | 0.591 | CYP2B6 substrate | 0.73 |
| CYP2C19 inhibitor | 0.422 | CYP2C19 substrate | 0.835 |
| CYP2C8 substrate | 0.732 | CYP2C9 inhibitor | 0.91 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.902 |
| CYP2D6 substrate | 0.787 | CYP2E1 substrate | 0.811 |
| CYP3A4 inhibitor | 0.798 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.833 | CL | 12.289 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.588 |
| Mutagenicity | 0.042 | Rat Oral Acute Toxicity | 0.781 |
| FDAMDD | 0.191 | Skin Sensitization | 0.882 |
| Carcinogenicity | 0.938 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.835 | Respiratory Toxicity | 0.255 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.509 | IGC50 | 3.995 |
| LC50FM | 3.567 | LC50DM | 4.143 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.259 | NR-AR-LBD | 0.519 |
| NR-AhR | 0.813 | NR-Aromatase | 0.202 |
| NR-ER | 0.439 | NR-ER-LBD | 0.444 |
| NR-PPAR-gamma | 0.846 | SR-ARE | 0.903 |
| SR-ATAD5 | 0.708 | SR-HSE | 0.946 |
| SR-MMP | 0.695 | SR-p53 | 0.874 |
Similar covalent drugs
No similar covalent drugs found for this compound.