Compound information
- Natural Products
- ZC1338281
- Molecular Formula
- C21H20N2O3
- Molecular Weight
- 348.1473925 g/mol
- Structure
-
- IUPAC Name
- 1-[[(2S)-oxiran-2-yl]methyl]-3-[[(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+
- InChI Key
- VITLEIWKDUORIO-HDICACEKSA-N
- SMILES
- O=c1n(C[C@H]2CO2)c(-c2ccccc2)c(-c2ccccc2)n1C[C@@H]1CO1
- Source
- ZINC000003122839
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 | 3.394 |
| LogS | -3.299 | LogD | 2.736 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.1 | Pgp substrate | 0.011 |
| HIA | 0.977 | F20 % | 0.612 |
| F30 % | 0.922 | Caco-2 | -4.795 |
| MDCK | -5.309 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.371 | PPB | 98.32 |
| VD | 1.415 | Fu | 1.683 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.233 | CYP1A2 substrate | 0.773 |
| CYP2A6 substrate | 0.433 | CYP2B6 substrate | 0.645 |
| CYP2C19 inhibitor | 0.619 | CYP2C19 substrate | 0.634 |
| CYP2C8 substrate | 0.622 | CYP2C9 inhibitor | 0.884 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.081 |
| CYP2D6 substrate | 0.91 | CYP2E1 substrate | 0.605 |
| CYP3A4 inhibitor | 0.726 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.369 | CL | 5.541 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.449 | Hepatotoxicity | 0.936 |
| Mutagenicity | 0.952 | Rat Oral Acute Toxicity | 0.315 |
| FDAMDD | 0.485 | Skin Sensitization | 0.836 |
| Carcinogenicity | 0.9 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.309 | Respiratory Toxicity | 0.458 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.484 | IGC50 | 5.239 |
| LC50FM | 4.712 | LC50DM | 0.674 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.655 | NR-AR-LBD | 0.484 |
| NR-AhR | 0.358 | NR-Aromatase | 0.846 |
| NR-ER | 0.35 | NR-ER-LBD | 0.526 |
| NR-PPAR-gamma | 0.321 | SR-ARE | 0.573 |
| SR-ATAD5 | 0.843 | SR-HSE | 0.595 |
| SR-MMP | 0.721 | SR-p53 | 0.811 |
Similar covalent drugs
No similar covalent drugs found for this compound.