Compound information
- Natural Products
- ZC1338878
- Molecular Formula
- C21H20N2O3
- Molecular Weight
- 348.1473925 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis[[(2S)-oxiran-2-yl]methyl]-4,5-diphenyl-imidazol-2-one
- InChI
- InChI=1S/C21H20N2O3/c24-21-22(11-17-13-25-17)19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)23(21)12-18-14-26-18/h1-10,17-18H,11-14H2/t17-,18-/m0/s1
- InChI Key
- VITLEIWKDUORIO-ROUUACIJSA-N
- SMILES
- O=c1n(C[C@H]2CO2)c(-c2ccccc2)c(-c2ccccc2)n1C[C@H]1CO1
- Source
- ZINC000003122838
Warheads
- Epoxide
-
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 5 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 51.99 Å2 | LogP | 3.414 |
| LogS | -3.227 | LogD | 2.809 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.099 | Pgp substrate | 0.008 |
| HIA | 0.978 | F20 % | 0.566 |
| F30 % | 0.903 | Caco-2 | -4.761 |
| MDCK | -5.296 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.658 | PPB | 98.849 |
| VD | 1.327 | Fu | 1.567 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.165 | CYP1A2 substrate | 0.749 |
| CYP2A6 substrate | 0.468 | CYP2B6 substrate | 0.649 |
| CYP2C19 inhibitor | 0.648 | CYP2C19 substrate | 0.754 |
| CYP2C8 substrate | 0.641 | CYP2C9 inhibitor | 0.855 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.086 |
| CYP2D6 substrate | 0.93 | CYP2E1 substrate | 0.538 |
| CYP3A4 inhibitor | 0.533 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.376 | CL | 7.053 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.352 | Hepatotoxicity | 0.928 |
| Mutagenicity | 0.959 | Rat Oral Acute Toxicity | 0.216 |
| FDAMDD | 0.461 | Skin Sensitization | 0.837 |
| Carcinogenicity | 0.935 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.361 | Respiratory Toxicity | 0.412 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.597 | IGC50 | 5.179 |
| LC50FM | 4.501 | LC50DM | 0.32 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.672 | NR-AR-LBD | 0.761 |
| NR-AhR | 0.385 | NR-Aromatase | 0.918 |
| NR-ER | 0.516 | NR-ER-LBD | 0.564 |
| NR-PPAR-gamma | 0.367 | SR-ARE | 0.612 |
| SR-ATAD5 | 0.869 | SR-HSE | 0.516 |
| SR-MMP | 0.845 | SR-p53 | 0.815 |
Similar covalent drugs
No similar covalent drugs found for this compound.