Compound information
- Natural Products
- ZC16006
- Molecular Formula
- C9H14N2O3
- Molecular Weight
- 198.100442308 g/mol
- Structure
-
- IUPAC Name
- 1-[[(2S)-oxiran-2-yl]methyl]-3-[[(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+
- InChI Key
- GISIUPLDCAPAPK-OCAPTIKFSA-N
- SMILES
- O=C1N(C[C@H]2CO2)CCN1C[C@@H]1CO1
- Source
- ZINC000017125410
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 | -0.312 |
| LogS | -0.323 | LogD | -0.085 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.873 |
| HIA | 0.972 | F20 % | 0.974 |
| F30 % | 0.137 | Caco-2 | -4.323 |
| MDCK | -5.063 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.861 | PPB | 28.868 |
| VD | 0.675 | Fu | 0.016 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.266 | CYP1A2 substrate | 0.551 |
| CYP2A6 substrate | 0.605 | CYP2B6 substrate | 0.518 |
| CYP2C19 inhibitor | 0.1 | CYP2C19 substrate | 0.631 |
| CYP2C8 substrate | 0.507 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.894 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.77 | CYP2E1 substrate | 0.872 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.731 | CL | 2.819 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.071 | Hepatotoxicity | 0.975 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.812 |
| FDAMDD | 0.288 | Skin Sensitization | 0.952 |
| Carcinogenicity | 0.986 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.92 | Respiratory Toxicity | 0.24 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.049 | IGC50 | 1.327 |
| LC50FM | -1.733 | LC50DM | -2.335 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.48 | NR-AR-LBD | 0.286 |
| NR-AhR | 0.004 | NR-Aromatase | 0.024 |
| NR-ER | 0.23 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.101 | SR-ARE | 0.067 |
| SR-ATAD5 | 0.48 | SR-HSE | 0.598 |
| SR-MMP | 0.008 | SR-p53 | 0.071 |
Similar covalent drugs
No similar covalent drugs found for this compound.