Compound information
- Natural Products
- ZC16559
- Molecular Formula
- C9H14N2O3
- Molecular Weight
- 198.100442308 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis[[(2R)-oxiran-2-yl]methyl]imidazolidin-2-one
- InChI
- InChI=1S/C9H14N2O3/c12-9-10(3-7-5-13-7)1-2-11(9)4-8-6-14-8/h7-8H,1-6H2/t7-,8-/m1/s1
- InChI Key
- GISIUPLDCAPAPK-HTQZYQBOSA-N
- SMILES
- O=C1N(C[C@@H]2CO2)CCN1C[C@@H]1CO1
- Source
- ZINC000001573510
Warheads
- Epoxide
-
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 48.61 Å2 | LogP | -0.336 |
| LogS | -0.583 | LogD | -0.06 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.972 |
| HIA | 0.971 | F20 % | 0.976 |
| F30 % | 0.124 | Caco-2 | -4.321 |
| MDCK | -5.002 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.104 | PPB | 23.962 |
| VD | 0.801 | Fu | 0.07 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.101 | CYP1A2 substrate | 0.535 |
| CYP2A6 substrate | 0.601 | CYP2B6 substrate | 0.566 |
| CYP2C19 inhibitor | 0.069 | CYP2C19 substrate | 0.57 |
| CYP2C8 substrate | 0.512 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 0.16 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.659 | CYP2E1 substrate | 0.695 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.692 | CL | 2.536 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.041 | Hepatotoxicity | 0.99 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.78 |
| FDAMDD | 0.292 | Skin Sensitization | 0.963 |
| Carcinogenicity | 0.985 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.921 | Respiratory Toxicity | 0.159 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.021 | IGC50 | 1.409 |
| LC50FM | -1.715 | LC50DM | -1.857 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.519 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.004 | NR-Aromatase | 0.019 |
| NR-ER | 0.247 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.092 | SR-ARE | 0.291 |
| SR-ATAD5 | 0.401 | SR-HSE | 0.788 |
| SR-MMP | 0.008 | SR-p53 | 0.134 |
Similar covalent drugs
No similar covalent drugs found for this compound.