Compound information
- Natural Products
- ZC197646
- Molecular Formula
- C16H12N2O6
- Molecular Weight
- 328.069536104 g/mol
- Structure
-
- IUPAC Name
- (2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]benzoate
- InChI
- InChI=1S/C16H12N2O6/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)24-18-14(21)7-8-15(18)22/h1-6H,7-9H2
- InChI Key
- REEZZJQIDFJMAJ-UHFFFAOYSA-N
- SMILES
- O=C(ON1C(=O)CCC1=O)c1ccc(CN2C(=O)C=CC2=O)cc1
- Source
- ZINC000097950260
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 101.06 Å2 | LogP | 1.117 |
| LogS | -4.3 | LogD | 0.538 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.007 |
| HIA | 0.952 | F20 % | 0.917 |
| F30 % | 0.105 | Caco-2 | -5.454 |
| MDCK | -4.61 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 45.496 |
| VD | 0.501 | Fu | 0.669 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.258 | CYP1A2 substrate | 0.463 |
| CYP2A6 substrate | 0.246 | CYP2B6 substrate | 0.488 |
| CYP2C19 inhibitor | 0.082 | CYP2C19 substrate | 0.553 |
| CYP2C8 substrate | 0.617 | CYP2C9 inhibitor | 0.411 |
| CYP2C9 substrate | 0.173 | CYP2D6 inhibitor | 0.077 |
| CYP2D6 substrate | 0.219 | CYP2E1 substrate | 0.176 |
| CYP3A4 inhibitor | 0.043 | CYP3A4 substrate | 0.903 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.835 | CL | 3.648 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.433 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.065 |
| FDAMDD | 0.079 | Skin Sensitization | 0.959 |
| Carcinogenicity | 0.82 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.015 | Respiratory Toxicity | 0.096 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.855 | IGC50 | 3.826 |
| LC50FM | -5.411 | LC50DM | 4.21 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.242 | NR-AR-LBD | 0.51 |
| NR-AhR | 0.15 | NR-Aromatase | 0.058 |
| NR-ER | 0.394 | NR-ER-LBD | 0.544 |
| NR-PPAR-gamma | 0.866 | SR-ARE | 0.81 |
| SR-ATAD5 | 0.733 | SR-HSE | 0.925 |
| SR-MMP | 0.128 | SR-p53 | 0.911 |
Similar covalent drugs
No similar covalent drugs found for this compound.