Compound information
- Natural Products
- ZC1338557
- Molecular Formula
- C21H20N2O3
- Molecular Weight
- 348.1473925 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis[[(2R)-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-/m1/s1
- InChI Key
- VITLEIWKDUORIO-QZTJIDSGSA-N
- SMILES
- O=c1n(C[C@@H]2CO2)c(-c2ccccc2)c(-c2ccccc2)n1C[C@@H]1CO1
- Source
- ZINC000003122841
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 | 3.373 |
| LogS | -3.467 | LogD | 2.686 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.104 | Pgp substrate | 0.015 |
| HIA | 0.976 | F20 % | 0.67 |
| F30 % | 0.937 | Caco-2 | -4.831 |
| MDCK | -5.321 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.081 | PPB | 97.083 |
| VD | 1.482 | Fu | 1.754 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.235 | CYP1A2 substrate | 0.738 |
| CYP2A6 substrate | 0.379 | CYP2B6 substrate | 0.639 |
| CYP2C19 inhibitor | 0.474 | CYP2C19 substrate | 0.53 |
| CYP2C8 substrate | 0.606 | CYP2C9 inhibitor | 0.881 |
| CYP2C9 substrate | 0.929 | CYP2D6 inhibitor | 0.092 |
| CYP2D6 substrate | 0.815 | CYP2E1 substrate | 0.533 |
| CYP3A4 inhibitor | 0.923 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.388 | CL | 4.943 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.516 | Hepatotoxicity | 0.943 |
| Mutagenicity | 0.932 | Rat Oral Acute Toxicity | 0.383 |
| FDAMDD | 0.519 | Skin Sensitization | 0.793 |
| Carcinogenicity | 0.821 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.216 | Respiratory Toxicity | 0.512 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.327 | IGC50 | 5.304 |
| LC50FM | 4.884 | LC50DM | 1.034 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.637 | NR-AR-LBD | 0.259 |
| NR-AhR | 0.339 | NR-Aromatase | 0.644 |
| NR-ER | 0.248 | NR-ER-LBD | 0.488 |
| NR-PPAR-gamma | 0.291 | SR-ARE | 0.662 |
| SR-ATAD5 | 0.809 | SR-HSE | 0.672 |
| SR-MMP | 0.565 | SR-p53 | 0.787 |
Similar covalent drugs
No similar covalent drugs found for this compound.