Compound information
- Natural Products
- ZC12583
- Molecular Formula
- C7H9NO3
- Molecular Weight
- 155.058243148 g/mol
- Structure
-
- IUPAC Name
- 1-[[(2R)-oxiran-2-yl]methyl]pyrrolidine-2,5-dione
- InChI
- InChI=1S/C7H9NO3/c9-6-1-2-7(10)8(6)3-5-4-11-5/h5H,1-4H2/t5-/m1/s1
- InChI Key
- QVNQWADZKGITKV-RXMQYKEDSA-N
- SMILES
- O=C1CCC(=O)N1C[C@@H]1CO1
- Source
- ZINC000003164113
Warheads
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 49.91 Å2 | LogP | -0.725 |
| LogS | -0.491 | LogD | -0.234 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.994 |
| HIA | 0.96 | F20 % | 0.963 |
| F30 % | 0.381 | Caco-2 | -4.689 |
| MDCK | -4.852 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 4.14 |
| VD | 0.598 | Fu | -0.003 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.176 | CYP1A2 substrate | 0.472 |
| CYP2A6 substrate | 0.347 | CYP2B6 substrate | 0.441 |
| CYP2C19 inhibitor | 0.041 | CYP2C19 substrate | 0.348 |
| CYP2C8 substrate | 0.383 | CYP2C9 inhibitor | 0.01 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.126 | CYP2E1 substrate | 0.427 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.922 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.721 | CL | 5.373 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.951 |
| Mutagenicity | 0.74 | Rat Oral Acute Toxicity | 0.175 |
| FDAMDD | 0.168 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.413 | Eye Corrosion | 0.996 |
| Eye Irritation | 0.93 | Respiratory Toxicity | 0.009 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.07 | IGC50 | 1.362 |
| LC50FM | -1.732 | LC50DM | 4.212 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.125 | NR-AR-LBD | 0.22 |
| NR-AhR | 0.003 | NR-Aromatase | 0.024 |
| NR-ER | 0.179 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.124 | SR-ARE | 0.237 |
| SR-ATAD5 | 0.431 | SR-HSE | 0.188 |
| SR-MMP | 0.007 | SR-p53 | 0.211 |
Similar covalent drugs
No similar covalent drugs found for this compound.