Compound information
- Natural Products
- ZC16177
- Molecular Formula
- C9H14N2O3
- Molecular Weight
- 198.100442308 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis[[(2S)-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-/m0/s1
- InChI Key
- GISIUPLDCAPAPK-YUMQZZPRSA-N
- SMILES
- O=C1N(C[C@H]2CO2)CCN1C[C@H]1CO1
- Source
- ZINC000001573507
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 | -0.287 |
| LogS | -0.133 | LogD | -0.078 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.453 |
| HIA | 0.973 | F20 % | 0.973 |
| F30 % | 0.143 | Caco-2 | -4.327 |
| MDCK | -5.14 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.98 | PPB | 28.361 |
| VD | 0.627 | Fu | -0.068 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.229 | CYP1A2 substrate | 0.544 |
| CYP2A6 substrate | 0.554 | CYP2B6 substrate | 0.539 |
| CYP2C19 inhibitor | 0.198 | CYP2C19 substrate | 0.676 |
| CYP2C8 substrate | 0.54 | CYP2C9 inhibitor | 0.01 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.821 | CYP2E1 substrate | 0.955 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.728 | CL | 3.459 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.1 | Hepatotoxicity | 0.954 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.835 |
| FDAMDD | 0.288 | Skin Sensitization | 0.951 |
| Carcinogenicity | 0.986 | Eye Corrosion | 0.993 |
| Eye Irritation | 0.913 | Respiratory Toxicity | 0.353 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.163 | IGC50 | 1.259 |
| LC50FM | -1.725 | LC50DM | -2.802 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.41 | NR-AR-LBD | 0.365 |
| NR-AhR | 0.003 | NR-Aromatase | 0.036 |
| NR-ER | 0.21 | NR-ER-LBD | 0.347 |
| NR-PPAR-gamma | 0.115 | SR-ARE | 0.046 |
| SR-ATAD5 | 0.606 | SR-HSE | 0.367 |
| SR-MMP | 0.009 | SR-p53 | 0.04 |
Similar covalent drugs
No similar covalent drugs found for this compound.