Compound information
- Natural Products
- ZC314568
- Molecular Formula
- C13H14N2O2S
- Molecular Weight
- 262.077598688 g/mol
- Structure
-
- IUPAC Name
- 1-[[(2R)-oxiran-2-yl]methyl]-3-[[(2R)-thiiran-2-yl]methyl]benzimidazol-2-one
- InChI
- InChI=1S/C13H14N2O2S/c16-13-14(5-9-7-17-9)11-3-1-2-4-12(11)15(13)6-10-8-18-10/h1-4,9-10H,5-8H2/t9-,10-/m1/s1
- InChI Key
- PVNJZTPYXVENIB-NXEZZACHSA-N
- SMILES
- O=c1n(C[C@@H]2CO2)c2ccccc2n1C[C@@H]1CS1
- Source
- ZINC000004792580
Warheads
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 39.46 Å2 | LogP | 2.252 |
| LogS | -4.021 | LogD | 1.991 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.146 | Pgp substrate | 0.01 |
| HIA | 0.957 | F20 % | 0.731 |
| F30 % | 0.954 | Caco-2 | -4.355 |
| MDCK | -4.772 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.952 | PPB | 69.832 |
| VD | 1.395 | Fu | 0.543 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.91 | CYP1A2 substrate | 0.687 |
| CYP2A6 substrate | 0.589 | CYP2B6 substrate | 0.438 |
| CYP2C19 inhibitor | 0.37 | CYP2C19 substrate | 0.397 |
| CYP2C8 substrate | 0.565 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.727 | CYP2D6 inhibitor | 0.254 |
| CYP2D6 substrate | 0.869 | CYP2E1 substrate | 0.532 |
| CYP3A4 inhibitor | 0.967 | CYP3A4 substrate | 0.952 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.579 | CL | 6.66 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.558 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.961 | Rat Oral Acute Toxicity | 0.574 |
| FDAMDD | 0.561 | Skin Sensitization | 0.87 |
| Carcinogenicity | 0.786 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.24 | Respiratory Toxicity | 0.4 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.951 | IGC50 | 3.981 |
| LC50FM | 2.117 | LC50DM | 1.205 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.261 | NR-AR-LBD | 0.31 |
| NR-AhR | 0.598 | NR-Aromatase | 0.144 |
| NR-ER | 0.131 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.141 | SR-ARE | 0.187 |
| SR-ATAD5 | 0.554 | SR-HSE | 0.839 |
| SR-MMP | 0.013 | SR-p53 | 0.641 |
Similar covalent drugs
No similar covalent drugs found for this compound.